2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid

C13H16FNO3 — CID 82539355

IUPAC2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC2CCC(O)CC2)ccc1F
InChIInChI=1S/C13H16FNO3/c14-12-6-3-9(7-11(12)13(17)18)15-8-1-4-10(16)5-2-8/h3,6-8,10,15-16H,1-2,4-5H2,(H,17,18)
InChIKeyXWZCTWRNEVBUCR-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.24
Rot. Bonds3

About 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid

2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid (PubChem CID 82539355) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
PubChem CID82539355
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC2CCC(O)CC2)ccc1F
InChIInChI=1S/C13H16FNO3/c14-12-6-3-9(7-11(12)13(17)18)15-8-1-4-10(16)5-2-8/h3,6-8,10,15-16H,1-2,4-5H2,(H,17,18)
InChIKeyXWZCTWRNEVBUCR-UHFFFAOYSA-N
XLogP2.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate
CID 106593918
5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid
CID 65084402
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid
CID 65074426
2-fluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65044578
methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
CID 79730467
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
4-(3,4-difluoroanilino)piperidine-1-carboxylic acid
CID 123726968
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401
2-fluoro-5-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61185098
2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid
CID 115485237
2-amino-5-(cyclooctylamino)benzoic acid
CID 60989029

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid (CID 82539355) is 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid is O=C(O)c1cc(NC2CCC(O)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid?
The InChIKey is XWZCTWRNEVBUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-12-6-3-9(7-11(12)13(17)18)15-8-1-4-10(16)5-2-8/h3,6-8,10,15-16H,1-2,4-5H2,(H,17,18).
What are the key properties of 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid?
2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid is sourced from PubChem (CID 82539355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).