3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid

C17H24FNO2 — CID 103968357

IUPAC3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid
SMILESCC1(C)CC(Nc2ccc(C(=O)O)cc2F)CC(C)(C)C1
InChIInChI=1S/C17H24FNO2/c1-16(2)8-12(9-17(3,4)10-16)19-14-6-5-11(15(20)21)7-13(14)18/h5-7,12,19H,8-10H2,1-4H3,(H,20,21)
InChIKeyJDBWJOAOHAURDV-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.54
Rot. Bonds3

About 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid

3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid (PubChem CID 103968357) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid
PubChem CID103968357
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid
SMILESCC1(C)CC(Nc2ccc(C(=O)O)cc2F)CC(C)(C)C1
InChIInChI=1S/C17H24FNO2/c1-16(2)8-12(9-17(3,4)10-16)19-14-6-5-11(15(20)21)7-13(14)18/h5-7,12,19H,8-10H2,1-4H3,(H,20,21)
InChIKeyJDBWJOAOHAURDV-UHFFFAOYSA-N
XLogP4.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-difluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681832
4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 79873059
4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid
CID 122108112
3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid
CID 114550836
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide
CID 114546704
4-fluoro-3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
CID 107034256
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 63510522
2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681827
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
CID 122108113

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid (CID 103968357) is 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid is CC1(C)CC(Nc2ccc(C(=O)O)cc2F)CC(C)(C)C1.
What is the InChIKey of 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid?
The InChIKey is JDBWJOAOHAURDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-16(2)8-12(9-17(3,4)10-16)19-14-6-5-11(15(20)21)7-13(14)18/h5-7,12,19H,8-10H2,1-4H3,(H,20,21).
What are the key properties of 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid?
3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid has a molecular weight of 293.38 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 103968357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).