2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid

C16H22FNO2 — CID 115485237

IUPAC2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid
SMILESCCCC1CCC(Nc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C16H22FNO2/c1-2-3-11-4-6-12(7-5-11)18-13-8-9-14(16(19)20)15(17)10-13/h8-12,18H,2-7H2,1H3,(H,19,20)
InChIKeyRRPUREDZOFXNHP-UHFFFAOYSA-N
MW279.35 g/mol
LogP4.29
Rot. Bonds5

About 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid

2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid (PubChem CID 115485237) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid
PubChem CID115485237
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid
SMILESCCCC1CCC(Nc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C16H22FNO2/c1-2-3-11-4-6-12(7-5-11)18-13-8-9-14(16(19)20)15(17)10-13/h8-12,18H,2-7H2,1H3,(H,19,20)
InChIKeyRRPUREDZOFXNHP-UHFFFAOYSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 115485504
2-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 113319762
4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
CID 115485480
2,4-difluoro-5-[(4-propylcyclohexyl)amino]benzamide
CID 43673699
N-methyl-2-[4-[(4-propylcyclohexyl)amino]phenyl]acetamide
CID 43713892
2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 115485537
4-methyl-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63455741
3-[(4-propylcyclohexyl)amino]benzamide
CID 28540902
4-chloro-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63423523
N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086819
2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
CID 82539355

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid (CID 115485237) is 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid is CCCC1CCC(Nc2ccc(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid?
The InChIKey is RRPUREDZOFXNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-2-3-11-4-6-12(7-5-11)18-13-8-9-14(16(19)20)15(17)10-13/h8-12,18H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid?
2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid has a molecular weight of 279.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 115485237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).