4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid

C15H20FNO2 — CID 79873059

IUPAC4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
SMILESCC1(C)CCCCC1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H20FNO2/c1-15(2)8-4-3-5-13(15)17-12-7-6-10(14(18)19)9-11(12)16/h6-7,9,13,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyCIZUAWTUFZKKIM-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.90
Rot. Bonds3

About 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid

4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid (PubChem CID 79873059) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
PubChem CID79873059
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
SMILESCC1(C)CCCCC1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H20FNO2/c1-15(2)8-4-3-5-13(15)17-12-7-6-10(14(18)19)9-11(12)16/h6-7,9,13,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyCIZUAWTUFZKKIM-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
CID 79834911
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872961
N-(2,2-dimethylcyclohexyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 107303637
3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107453074
N-(2,2-dimethylcyclohexyl)-2-fluoroaniline
CID 79828760
N-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 107303636
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline
CID 102853156
2-[(2,2-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzoic acid
CID 79870871
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 79872227
3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid
CID 103968357

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid (CID 79873059) is 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid is CC1(C)CCCCC1Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid?
The InChIKey is CIZUAWTUFZKKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-15(2)8-4-3-5-13(15)17-12-7-6-10(14(18)19)9-11(12)16/h6-7,9,13,17H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid?
4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 79873059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).