4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid

C10H11BrFNO2 — CID 84714295

IUPAC4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO2/c11-6-1-2-7(8(12)5-6)9(13)3-4-10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15)
InChIKeyDSGQFTKGKWLJHM-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.45
Rot. Bonds4

About 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid

4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid (PubChem CID 84714295) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
PubChem CID84714295
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO2/c11-6-1-2-7(8(12)5-6)9(13)3-4-10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15)
InChIKeyDSGQFTKGKWLJHM-UHFFFAOYSA-N
XLogP2.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-bromo-2-fluorophenyl)butane-1,4-diamine
CID 171218948
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024
(5S)-5-amino-5-(2,4-difluorophenyl)pentanoic acid
CID 28931114
1-(4-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 114906017
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
CID 117472459
4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
CID 117471402
1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 114905996
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714296
4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117494611

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid (CID 84714295) is 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid is NC(CCC(=O)O)c1ccc(Br)cc1F.
What is the InChIKey of 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid?
The InChIKey is DSGQFTKGKWLJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c11-6-1-2-7(8(12)5-6)9(13)3-4-10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15).
What are the key properties of 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid?
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid has a molecular weight of 276.11 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid is sourced from PubChem (CID 84714295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).