[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate

C13H10ClF3N2O2 — CID 40730816

IUPAC[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate
SMILESCn1ccnc1[C@H](OC(=O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-19-7-6-18-11(19)10(13(15,16)17)21-12(20)8-2-4-9(14)5-3-8/h2-7,10H,1H3/t10-/m0/s1
InChIKeyAMDANUNGFHZVBO-JTQLQIEISA-N
MW318.68 g/mol
LogP3.53
Rot. Bonds3

About [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate

[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate (PubChem CID 40730816) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate
PubChem CID40730816
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate
SMILESCn1ccnc1[C@H](OC(=O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-19-7-6-18-11(19)10(13(15,16)17)21-12(20)8-2-4-9(14)5-3-8/h2-7,10H,1H3/t10-/m0/s1
InChIKeyAMDANUNGFHZVBO-JTQLQIEISA-N
XLogP3.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82486458
3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid
CID 117096768
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 27034422
4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid
CID 83853828
(1-methylimidazol-2-yl)-(2,3,4-trifluorophenyl)methanol
CID 79755971
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(2-methylpropoxy)benzamide
CID 25325512
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-diethoxybenzamide
CID 27034467
(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 51681969
1-(4-chlorophenyl)-3-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 17489943

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate (CID 40730816) is [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate is Cn1ccnc1[C@H](OC(=O)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate?
The InChIKey is AMDANUNGFHZVBO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-19-7-6-18-11(19)10(13(15,16)17)21-12(20)8-2-4-9(14)5-3-8/h2-7,10H,1H3/t10-/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate?
[(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate has a molecular weight of 318.68 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate is sourced from PubChem (CID 40730816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).