2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

C16H17F3N2O2 — CID 66771119

IUPAC2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1cccc([C@H](C)c2nccn2C(=O)OCC(F)(F)F)c1C
InChIInChI=1S/C16H17F3N2O2/c1-10-5-4-6-13(11(10)2)12(3)14-20-7-8-21(14)15(22)23-9-16(17,18)19/h4-8,12H,9H2,1-3H3/t12-/m0/s1
InChIKeySOUNSIAFLGMEOM-LBPRGKRZSA-N
MW326.32 g/mol
LogP4.20
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (PubChem CID 66771119) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
PubChem CID66771119
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1cccc([C@H](C)c2nccn2C(=O)OCC(F)(F)F)c1C
InChIInChI=1S/C16H17F3N2O2/c1-10-5-4-6-13(11(10)2)12(3)14-20-7-8-21(14)15(22)23-9-16(17,18)19/h4-8,12H,9H2,1-3H3/t12-/m0/s1
InChIKeySOUNSIAFLGMEOM-LBPRGKRZSA-N
XLogP4.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylbutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771691
(4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771564
2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66773203
2-(2-methylphenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 68676617
(3,4-dimethylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771479
(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771596
(2,4-dimethylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771683
(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771496
(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771492
2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771474
(3-ethoxyphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66775201
[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate
CID 66771153

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (CID 66771119) is 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is Cc1cccc([C@H](C)c2nccn2C(=O)OCC(F)(F)F)c1C.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The InChIKey is SOUNSIAFLGMEOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-10-5-4-6-13(11(10)2)12(3)14-20-7-8-21(14)15(22)23-9-16(17,18)19/h4-8,12H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 66771119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).