3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid

C9H8BrF2NO2 — CID 117449262

IUPAC3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C9H8BrF2NO2/c10-4-1-2-5(11)8(9(4)12)6(13)3-7(14)15/h1-2,6H,3,13H2,(H,14,15)
InChIKeyRMGJSGJNCVPYOJ-UHFFFAOYSA-N
MW280.07 g/mol
LogP2.20
Rot. Bonds3

About 3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid

3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid (PubChem CID 117449262) has the molecular formula C9H8BrF2NO2 and a molecular weight of 280.07 g/mol. Its IUPAC name is 3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
PubChem CID117449262
Molecular FormulaC9H8BrF2NO2
Molecular Weight280.07 g/mol
Exact Mass278.97
IUPAC Name3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C9H8BrF2NO2/c10-4-1-2-5(11)8(9(4)12)6(13)3-7(14)15/h1-2,6H,3,13H2,(H,14,15)
InChIKeyRMGJSGJNCVPYOJ-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-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
3-amino-3-(3-bromo-2-fluoro-6-methylphenyl)propanoic acid
CID 84810828
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
CID 171205164
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313035
3-amino-3-(2-chloro-6-fluoro-3-hydroxyphenyl)propanoic acid
CID 84796514
(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160
1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine
CID 106942398
(3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131392243

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid (CID 117449262) is 3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid is NC(CC(=O)O)c1c(F)ccc(Br)c1F.
What is the InChIKey of 3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid?
The InChIKey is RMGJSGJNCVPYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO2/c10-4-1-2-5(11)8(9(4)12)6(13)3-7(14)15/h1-2,6H,3,13H2,(H,14,15).
What are the key properties of 3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid?
3-amino-3-(3-bromo-2,6-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-(3-bromo-2,6-difluorophenyl)propanoic acid is sourced from PubChem (CID 117449262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).