4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid

C10H10BrF2NO3 — CID 117494611

IUPAC4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C10H10BrF2NO3/c11-5-3-4(6(14)1-2-7(15)16)8(12)9(13)10(5)17/h3,6,17H,1-2,14H2,(H,15,16)
InChIKeyALNWNIGPKFHATC-UHFFFAOYSA-N
MW310.09 g/mol
LogP2.30
Rot. Bonds4

About 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid

4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid (PubChem CID 117494611) has the molecular formula C10H10BrF2NO3 and a molecular weight of 310.09 g/mol. Its IUPAC name is 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
PubChem CID117494611
Molecular FormulaC10H10BrF2NO3
Molecular Weight310.09 g/mol
Exact Mass308.98
IUPAC Name4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C10H10BrF2NO3/c11-5-3-4(6(14)1-2-7(15)16)8(12)9(13)10(5)17/h3,6,17H,1-2,14H2,(H,15,16)
InChIKeyALNWNIGPKFHATC-UHFFFAOYSA-N
XLogP2.30
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
CID 117471402
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
CID 84800902
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
6-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2,3-difluorophenol
CID 131429576
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
CID 117472459
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
CID 117445104
4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117475596
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid (CID 117494611) is 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid is NC(CCC(=O)O)c1cc(Br)c(O)c(F)c1F.
What is the InChIKey of 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid?
The InChIKey is ALNWNIGPKFHATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO3/c11-5-3-4(6(14)1-2-7(15)16)8(12)9(13)10(5)17/h3,6,17H,1-2,14H2,(H,15,16).
What are the key properties of 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid?
4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid has a molecular weight of 310.09 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 117494611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).