2-(6-aminohexanoylamino)-5-fluorobenzoic acid

C13H17FN2O3 — CID 61157607

IUPAC2-(6-aminohexanoylamino)-5-fluorobenzoic acid
SMILESNCCCCCC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c14-9-5-6-11(10(8-9)13(18)19)16-12(17)4-2-1-3-7-15/h5-6,8H,1-4,7,15H2,(H,16,17)(H,18,19)
InChIKeyFXNFIYBYXIFDBZ-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.98
Rot. Bonds7

About 2-(6-aminohexanoylamino)-5-fluorobenzoic acid

2-(6-aminohexanoylamino)-5-fluorobenzoic acid (PubChem CID 61157607) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(6-aminohexanoylamino)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(6-aminohexanoylamino)-5-fluorobenzoic acid
PubChem CID61157607
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-(6-aminohexanoylamino)-5-fluorobenzoic acid
SMILESNCCCCCC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c14-9-5-6-11(10(8-9)13(18)19)16-12(17)4-2-1-3-7-15/h5-6,8H,1-4,7,15H2,(H,16,17)(H,18,19)
InChIKeyFXNFIYBYXIFDBZ-UHFFFAOYSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-aminohexanoylamino)-5-hydroxybenzoic acid
CID 61405789
7-amino-N-(4-fluoro-2-methylphenyl)heptanamide;hydrochloride
CID 119679598
5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
CID 43696510
4-amino-N-(2,4-difluorophenyl)butanamide;hydrochloride
CID 119262959
7-amino-N-[4-fluoro-2-(propan-2-ylamino)phenyl]heptanamide
CID 119873503
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
5-fluoro-2-(3-pyridin-4-ylpropanoylamino)benzoic acid
CID 114289592
7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide
CID 119795100
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
5-fluoro-2-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 24711242

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexanoylamino)-5-fluorobenzoic acid?
The IUPAC name of 2-(6-aminohexanoylamino)-5-fluorobenzoic acid (CID 61157607) is 2-(6-aminohexanoylamino)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(6-aminohexanoylamino)-5-fluorobenzoic acid?
The canonical SMILES for 2-(6-aminohexanoylamino)-5-fluorobenzoic acid is NCCCCCC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(6-aminohexanoylamino)-5-fluorobenzoic acid?
The InChIKey is FXNFIYBYXIFDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-9-5-6-11(10(8-9)13(18)19)16-12(17)4-2-1-3-7-15/h5-6,8H,1-4,7,15H2,(H,16,17)(H,18,19).
What are the key properties of 2-(6-aminohexanoylamino)-5-fluorobenzoic acid?
2-(6-aminohexanoylamino)-5-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexanoylamino)-5-fluorobenzoic acid is sourced from PubChem (CID 61157607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).