2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid

C12H15FN2O3 — CID 113342153

IUPAC2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
SMILESCNCCCC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H15FN2O3/c1-14-6-2-3-11(16)15-8-4-5-9(12(17)18)10(13)7-8/h4-5,7,14H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyOZUNZFMEOCTDFA-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.46
Rot. Bonds6

About 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid

2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid (PubChem CID 113342153) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
PubChem CID113342153
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
SMILESCNCCCC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H15FN2O3/c1-14-6-2-3-11(16)15-8-4-5-9(12(17)18)10(13)7-8/h4-5,7,14H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyOZUNZFMEOCTDFA-UHFFFAOYSA-N
XLogP1.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.46
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-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
CID 114002257
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
N-(3-fluoro-4-methylphenyl)-4-(methylamino)butanamide
CID 60841509
N-(3,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842744
4-(but-3-enoylamino)-2-fluorobenzoic acid
CID 107792832
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
4-(methylamino)-N-(4-methylphenyl)butanamide
CID 60842217
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
3-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 63188229
N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773627
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride
CID 119860243

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid (CID 113342153) is 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid is CNCCCC(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid?
The InChIKey is OZUNZFMEOCTDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-14-6-2-3-11(16)15-8-4-5-9(12(17)18)10(13)7-8/h4-5,7,14H,2-3,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid?
2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid is sourced from PubChem (CID 113342153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).