1000339-76-3
1000339-76-3
Ethyl 2-(piperidin-1-yl)-4-trifluoromethyl-1,3-thiazole-5-carboxylate
Synonyms
- 1000339-76-3
- ethyl 2-(piperidin-1-yl)-4-trifluoromethyl-1,3-thiazole-5-carboxylate
- ethyl 2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
- Ethyl 2-(Piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
- Ethyl 2-(Piperidin-1-yl)-4-(trifluoromethyl)thiazole-5-carboxylate
Molecular Formula
C12H15F3N2O2S
Get a free no-obligation quote
We typically respond within 30 minutes during business hours!
Molecular Formula
C12H15F3N2O2S
Iupac Name
ethyl 2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
Canonical Smiles
CCOC(=O)C1=C(N=C(S1)N2CCCCC2)C(F)(F)F
StdInChi
InChI=1S/C12H15F3N2O2S/c1-2-19-10(18)8-9(12(13,14)15)16-11(20-8)17-6-4-3-5-7-17/h2-7H2,1H3
StdInChiKey
XWDSUHQVOIRDMH-UHFFFAOYSA-N
Molecular Weight
308.32
Exact Mass
308.08063339
Average Mass
308.320 Da
Monoisotopic Mass
308.08063339
Boiling Point
382.1±52.0 °C at 760 mmHg
Flash Point
184.9±30.7 °C
Density
1.3±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
63.0±3.0 kJ/mol
Refractive Index
1.505
Molar Refractivity
68.9±0.3 cm3
Polar Surface Area
70.7 Ų
Polarizability
27.3±0.5 10-24cm3
Surface Tension
40.8±3.0 dyne/cm
Molar Volume
232.3±3.0 cm3
xLogP3AA
3.7
Acd LogP
2.79
Acd LogD Ph55
2.88
Acd Bcf Ph55
91.50
Acd Koc Ph55
882.19
Acd LogD Ph74
2.88
Acd Bcf Ph74
91.51
Acd Koc Ph74
882.30
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
4
Heavy Atom Count
20
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
4
H Bond Donors
0
Freely Rotating Bonds
5
Rule of 5 Violations
0
Formal Charge
0
Complexity
348
Compound is Canonicalized
Yes
