3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid

C9H8BrF2NO2 — CID 117449260

IUPAC3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C9H8BrF2NO2/c10-4-1-5(11)9(6(12)2-4)7(13)3-8(14)15/h1-2,7H,3,13H2,(H,14,15)
InChIKeyHIUUWQBGQRVDQO-UHFFFAOYSA-N
MW280.07 g/mol
LogP2.20
Rot. Bonds3

About 3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid

3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid (PubChem CID 117449260) has the molecular formula C9H8BrF2NO2 and a molecular weight of 280.07 g/mol. Its IUPAC name is 3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
PubChem CID117449260
Molecular FormulaC9H8BrF2NO2
Molecular Weight280.07 g/mol
Exact Mass278.97
IUPAC Name3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C9H8BrF2NO2/c10-4-1-5(11)9(6(12)2-4)7(13)3-8(14)15/h1-2,7H,3,13H2,(H,14,15)
InChIKeyHIUUWQBGQRVDQO-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

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Related Compounds

methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
4-(4-bromo-2,6-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878788
(2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)ethanol;hydrochloride
CID 171206728
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
(3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propan-1-ol
CID 131090979
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid
CID 117341512
(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
CID 130177193
(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine
CID 171226270

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid (CID 117449260) is 3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid is NC(CC(=O)O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid?
The InChIKey is HIUUWQBGQRVDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO2/c10-4-1-5(11)9(6(12)2-4)7(13)3-8(14)15/h1-2,7H,3,13H2,(H,14,15).
What are the key properties of 3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid?
3-amino-3-(4-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-(4-bromo-2,6-difluorophenyl)propanoic acid is sourced from PubChem (CID 117449260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).