4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid

C11H13BrFNO2 — CID 104680871

IUPAC4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
SMILESNCCC(Cc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c12-9-6-7(1-2-10(9)13)5-8(3-4-14)11(15)16/h1-2,6,8H,3-5,14H2,(H,15,16)
InChIKeyBFHPJEAYSOKAEV-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.18
Rot. Bonds5

About 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid

4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid (PubChem CID 104680871) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
PubChem CID104680871
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
SMILESNCCC(Cc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c12-9-6-7(1-2-10(9)13)5-8(3-4-14)11(15)16/h1-2,6,8H,3-5,14H2,(H,15,16)
InChIKeyBFHPJEAYSOKAEV-UHFFFAOYSA-N
XLogP2.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
4-amino-2-benzylbutanoic acid
CID 16679765
4-amino-2-[(4-iodophenyl)methyl]butanoic acid
CID 104680959
4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid
CID 103052246
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323
5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid
CID 106272427
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid (CID 104680871) is 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid is NCCC(Cc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid?
The InChIKey is BFHPJEAYSOKAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c12-9-6-7(1-2-10(9)13)5-8(3-4-14)11(15)16/h1-2,6,8H,3-5,14H2,(H,15,16).
What are the key properties of 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid?
4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid has a molecular weight of 290.13 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid is sourced from PubChem (CID 104680871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).