5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid

C13H16F2N2O3 — CID 43696510

IUPAC5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
SMILESNCCCCCC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c14-9-7-10(15)11(6-8(9)13(19)20)17-12(18)4-2-1-3-5-16/h6-7H,1-5,16H2,(H,17,18)(H,19,20)
InChIKeyLJMDVIYMHARZLK-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.12
Rot. Bonds7

About 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid

5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid (PubChem CID 43696510) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
PubChem CID43696510
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
SMILESNCCCCCC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c14-9-7-10(15)11(6-8(9)13(19)20)17-12(18)4-2-1-3-5-16/h6-7H,1-5,16H2,(H,17,18)(H,19,20)
InChIKeyLJMDVIYMHARZLK-UHFFFAOYSA-N
XLogP2.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.12
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

5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
CID 43696525
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
CID 55203672
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
CID 112729277
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
5-(5-carbamoyl-2,4-difluoroanilino)-5-oxopentanoic acid
CID 60942030
2-(6-aminohexanoylamino)-5-hydroxybenzoic acid
CID 61405789
5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid
CID 79472946
7-amino-N-(2,5-difluoro-4-methoxyphenyl)heptanamide
CID 119812850
4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
CID 54868061
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
4-amino-N-(4-bromo-2,5-difluorophenyl)butanamide
CID 107611740

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid (CID 43696510) is 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid is NCCCCCC(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid?
The InChIKey is LJMDVIYMHARZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-9-7-10(15)11(6-8(9)13(19)20)17-12(18)4-2-1-3-5-16/h6-7H,1-5,16H2,(H,17,18)(H,19,20).
What are the key properties of 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid?
5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid is sourced from PubChem (CID 43696510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).