4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid

C10H11ClFNO3 — CID 84706252

IUPAC4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1c(O)ccc(Cl)c1F
InChIInChI=1S/C10H11ClFNO3/c11-5-1-3-7(14)9(10(5)12)6(13)2-4-8(15)16/h1,3,6,14H,2,4,13H2,(H,15,16)
InChIKeyVXWAFELQBHRRTK-UHFFFAOYSA-N
MW247.65 g/mol
LogP2.05
Rot. Bonds4

About 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid

4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid (PubChem CID 84706252) has the molecular formula C10H11ClFNO3 and a molecular weight of 247.65 g/mol. Its IUPAC name is 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
PubChem CID84706252
Molecular FormulaC10H11ClFNO3
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1c(O)ccc(Cl)c1F
InChIInChI=1S/C10H11ClFNO3/c11-5-1-3-7(14)9(10(5)12)6(13)2-4-8(15)16/h1,3,6,14H,2,4,13H2,(H,15,16)
InChIKeyVXWAFELQBHRRTK-UHFFFAOYSA-N
XLogP2.05
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414
4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865
4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
CID 117471402
4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid
CID 117408962
4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403420
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid
CID 117412991
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
CID 117359447

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid (CID 84706252) is 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid is NC(CCC(=O)O)c1c(O)ccc(Cl)c1F.
What is the InChIKey of 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid?
The InChIKey is VXWAFELQBHRRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO3/c11-5-1-3-7(14)9(10(5)12)6(13)2-4-8(15)16/h1,3,6,14H,2,4,13H2,(H,15,16).
What are the key properties of 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid?
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid has a molecular weight of 247.65 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 84706252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).