2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride

C10H14ClFN2O2 — CID 67361117

IUPAC2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride
SMILESCCC(C(=O)O)N(N)c1ccc(F)cc1.Cl
InChIInChI=1S/C10H13FN2O2.ClH/c1-2-9(10(14)15)13(12)8-5-3-7(11)4-6-8;/h3-6,9H,2,12H2,1H3,(H,14,15);1H
InChIKeyVZVALXYJYJELIX-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.79
Rot. Bonds4

About 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride

2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride (PubChem CID 67361117) has the molecular formula C10H14ClFN2O2 and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride
PubChem CID67361117
Molecular FormulaC10H14ClFN2O2
Molecular Weight248.69 g/mol
Exact Mass248.07
IUPAC Name2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride
SMILESCCC(C(=O)O)N(N)c1ccc(F)cc1.Cl
InChIInChI=1S/C10H13FN2O2.ClH/c1-2-9(10(14)15)13(12)8-5-3-7(11)4-6-8;/h3-6,9H,2,12H2,1H3,(H,14,15);1H
InChIKeyVZVALXYJYJELIX-UHFFFAOYSA-N
XLogP1.79
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
CID 100555715
2-(3-fluoro-4-hydroxy-N-methylanilino)butanoic acid
CID 68527520
2-(4-fluoro-N-(4-fluorophenyl)anilino)propanoic acid
CID 139511058
2-(N-ethyl-4-trimethylsilylanilino)butanoic acid
CID 59058633
(2S)-2-amino-N-ethyl-N-(4-fluorophenyl)propanamide;hydrochloride
CID 119271831
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid
CID 176911651
2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 62648084
2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221688
4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid
CID 55145679

Frequently Asked Questions

What is the IUPAC name of 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride?
The IUPAC name of 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride (CID 67361117) is 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride.
What is the SMILES notation for 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride?
The canonical SMILES for 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride is CCC(C(=O)O)N(N)c1ccc(F)cc1.Cl.
What is the InChIKey of 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride?
The InChIKey is VZVALXYJYJELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2.ClH/c1-2-9(10(14)15)13(12)8-5-3-7(11)4-6-8;/h3-6,9H,2,12H2,1H3,(H,14,15);1H.
What are the key properties of 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride?
2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride has a molecular weight of 248.69 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-amino-4-fluoroanilino)butanoic acid;hydrochloride is sourced from PubChem (CID 67361117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).