4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C16H17ClF3NO4 — CID 120673647

IUPAC4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2ccc(Cl)cc2OCC(F)(F)F)CC1
InChIInChI=1S/C16H17ClF3NO4/c17-11-5-6-12(13(7-11)25-8-16(18,19)20)21-14(22)9-1-3-10(4-2-9)15(23)24/h5-7,9-10H,1-4,8H2,(H,21,22)(H,23,24)
InChIKeyYJOVXBSOJLKOAO-UHFFFAOYSA-N
MW379.76 g/mol
LogP4.11
Rot. Bonds5

About 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673647) has the molecular formula C16H17ClF3NO4 and a molecular weight of 379.76 g/mol. Its IUPAC name is 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673647
Molecular FormulaC16H17ClF3NO4
Molecular Weight379.76 g/mol
Exact Mass379.08
IUPAC Name4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2ccc(Cl)cc2OCC(F)(F)F)CC1
InChIInChI=1S/C16H17ClF3NO4/c17-11-5-6-12(13(7-11)25-8-16(18,19)20)21-14(22)9-1-3-10(4-2-9)15(23)24/h5-7,9-10H,1-4,8H2,(H,21,22)(H,23,24)
InChIKeyYJOVXBSOJLKOAO-UHFFFAOYSA-N
XLogP4.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide
CID 119785468
3-amino-N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119785467
2-amino-N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 119324701
4-[(4-chloro-2-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107629484
(3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 97010781
methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 119314709
2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119185192
N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 56790133
(3R)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51937772
N-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119324692
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 56790130

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120673647) is 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)Nc2ccc(Cl)cc2OCC(F)(F)F)CC1.
What is the InChIKey of 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YJOVXBSOJLKOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO4/c17-11-5-6-12(13(7-11)25-8-16(18,19)20)21-14(22)9-1-3-10(4-2-9)15(23)24/h5-7,9-10H,1-4,8H2,(H,21,22)(H,23,24).
What are the key properties of 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 379.76 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).