2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid

C16H17ClF3NO3 — CID 51037567

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17ClF3NO3/c1-8-2-4-10(15(23)24)11(6-8)14(22)21-9-3-5-13(17)12(7-9)16(18,19)20/h3,5,7-8,10-11H,2,4,6H2,1H3,(H,21,22)(H,23,24)
InChIKeyVFYYCWIPTQPXMS-UHFFFAOYSA-N
MW363.76 g/mol
LogP4.43
Rot. Bonds3

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid

2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 51037567) has the molecular formula C16H17ClF3NO3 and a molecular weight of 363.76 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID51037567
Molecular FormulaC16H17ClF3NO3
Molecular Weight363.76 g/mol
Exact Mass363.08
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17ClF3NO3/c1-8-2-4-10(15(23)24)11(6-8)14(22)21-9-3-5-13(17)12(7-9)16(18,19)20/h3,5,7-8,10-11H,2,4,6H2,1H3,(H,21,22)(H,23,24)
InChIKeyVFYYCWIPTQPXMS-UHFFFAOYSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid (CID 51037567) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is VFYYCWIPTQPXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO3/c1-8-2-4-10(15(23)24)11(6-8)14(22)21-9-3-5-13(17)12(7-9)16(18,19)20/h3,5,7-8,10-11H,2,4,6H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid?
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 363.76 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 51037567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).