2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid

C15H19F2NO2 — CID 107935646

IUPAC2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
SMILESCC1CCCC(N(C)c2ccc(C(=O)O)c(F)c2F)C1
InChIInChI=1S/C15H19F2NO2/c1-9-4-3-5-10(8-9)18(2)12-7-6-11(15(19)20)13(16)14(12)17/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyOVNGNCZHEVFPHV-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.68
Rot. Bonds3

About 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid

2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid (PubChem CID 107935646) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
PubChem CID107935646
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
SMILESCC1CCCC(N(C)c2ccc(C(=O)O)c(F)c2F)C1
InChIInChI=1S/C15H19F2NO2/c1-9-4-3-5-10(8-9)18(2)12-7-6-11(15(19)20)13(16)14(12)17/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyOVNGNCZHEVFPHV-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 114895667
4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935599
6-methyl-4-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 81233162
2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540121
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 61446292
2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 61446336
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
2-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114134
5-fluoro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarboximidamide
CID 63669170
4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
CID 107935659
6-[methyl-(3-methylcyclohexyl)amino]pyridine-2-carboxylic acid
CID 55053323

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid (CID 107935646) is 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid is CC1CCCC(N(C)c2ccc(C(=O)O)c(F)c2F)C1.
What is the InChIKey of 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid?
The InChIKey is OVNGNCZHEVFPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-9-4-3-5-10(8-9)18(2)12-7-6-11(15(19)20)13(16)14(12)17/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,20).
What are the key properties of 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid?
2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid has a molecular weight of 283.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 107935646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).