3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid

C9H8BrF2NO2 — CID 117449258

IUPAC3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)c(F)cc1Br
InChIInChI=1S/C9H8BrF2NO2/c10-5-2-7(12)6(11)1-4(5)8(13)3-9(14)15/h1-2,8H,3,13H2,(H,14,15)
InChIKeyKLBVKUJEXNMQKE-UHFFFAOYSA-N
MW280.07 g/mol
LogP2.20
Rot. Bonds3

About 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid

3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid (PubChem CID 117449258) has the molecular formula C9H8BrF2NO2 and a molecular weight of 280.07 g/mol. Its IUPAC name is 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
PubChem CID117449258
Molecular FormulaC9H8BrF2NO2
Molecular Weight280.07 g/mol
Exact Mass278.97
IUPAC Name3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)c(F)cc1Br
InChIInChI=1S/C9H8BrF2NO2/c10-5-2-7(12)6(11)1-4(5)8(13)3-9(14)15/h1-2,8H,3,13H2,(H,14,15)
InChIKeyKLBVKUJEXNMQKE-UHFFFAOYSA-N
XLogP2.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494617
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid (CID 117449258) is 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid is NC(CC(=O)O)c1cc(F)c(F)cc1Br.
What is the InChIKey of 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid?
The InChIKey is KLBVKUJEXNMQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO2/c10-5-2-7(12)6(11)1-4(5)8(13)3-9(14)15/h1-2,8H,3,13H2,(H,14,15).
What are the key properties of 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid?
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid has a molecular weight of 280.07 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 117449258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).