2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid

C15H18F3NO2 — CID 63510359

IUPAC2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC1CCC(Nc2ccc(C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C15H18F3NO2/c1-9-2-5-11(6-3-9)19-13-7-4-10(15(16,17)18)8-12(13)14(20)21/h4,7-9,11,19H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyNPELRAJFDBNAGY-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.39
Rot. Bonds3

About 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid

2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 63510359) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID63510359
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC1CCC(Nc2ccc(C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C15H18F3NO2/c1-9-2-5-11(6-3-9)19-13-7-4-10(15(16,17)18)8-12(13)14(20)21/h4,7-9,11,19H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyNPELRAJFDBNAGY-UHFFFAOYSA-N
XLogP4.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methylcyclopropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62710809
5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid
CID 114101996
2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546656
2-[(2,2-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzoic acid
CID 79870871
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114630005
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
4-chloro-2-[(4-methylcyclohexyl)amino]benzoic acid
CID 63510691
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
4-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
CID 107303820

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid (CID 63510359) is 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid is CC1CCC(Nc2ccc(C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is NPELRAJFDBNAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-9-2-5-11(6-3-9)19-13-7-4-10(15(16,17)18)8-12(13)14(20)21/h4,7-9,11,19H,2-3,5-6H2,1H3,(H,20,21).
What are the key properties of 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid?
2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 301.31 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63510359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).