4-(6-fluorohexanoylamino)benzoic acid

C13H16FNO3 — CID 101304564

IUPAC4-(6-fluorohexanoylamino)benzoic acid
SMILESO=C(CCCCCF)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16FNO3/c14-9-3-1-2-4-12(16)15-11-7-5-10(6-8-11)13(17)18/h5-8H,1-4,9H2,(H,15,16)(H,17,18)
InChIKeyIPGQSBJUDBONQH-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.85
Rot. Bonds7

About 4-(6-fluorohexanoylamino)benzoic acid

4-(6-fluorohexanoylamino)benzoic acid (PubChem CID 101304564) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-(6-fluorohexanoylamino)benzoic acid.

Molecular Properties

Compound Name4-(6-fluorohexanoylamino)benzoic acid
PubChem CID101304564
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name4-(6-fluorohexanoylamino)benzoic acid
SMILESO=C(CCCCCF)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16FNO3/c14-9-3-1-2-4-12(16)15-11-7-5-10(6-8-11)13(17)18/h5-8H,1-4,9H2,(H,15,16)(H,17,18)
InChIKeyIPGQSBJUDBONQH-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(8-fluorooctanoylamino)benzoate
CID 101304589
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
4-[[5-(diethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177704
4-[[5-(dimethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177773
4-(6-aminohexanoylamino)benzamide
CID 24702559
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
4-(4-cyclohexylbutanoylamino)benzoic acid
CID 10803376
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
4-[(5-amino-4-methylpentanoyl)amino]benzoic acid
CID 82011492
N,N'-bis(4-iodophenyl)nonanediamide
CID 4507998
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluorohexanoylamino)benzoic acid?
The IUPAC name of 4-(6-fluorohexanoylamino)benzoic acid (CID 101304564) is 4-(6-fluorohexanoylamino)benzoic acid.
What is the SMILES notation for 4-(6-fluorohexanoylamino)benzoic acid?
The canonical SMILES for 4-(6-fluorohexanoylamino)benzoic acid is O=C(CCCCCF)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(6-fluorohexanoylamino)benzoic acid?
The InChIKey is IPGQSBJUDBONQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-9-3-1-2-4-12(16)15-11-7-5-10(6-8-11)13(17)18/h5-8H,1-4,9H2,(H,15,16)(H,17,18).
What are the key properties of 4-(6-fluorohexanoylamino)benzoic acid?
4-(6-fluorohexanoylamino)benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluorohexanoylamino)benzoic acid is sourced from PubChem (CID 101304564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).