4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid

C11H13BrFNO2 — CID 117468252

IUPAC4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
SMILESCc1cc(Br)cc(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H13BrFNO2/c1-6-4-7(12)5-8(11(6)13)9(14)2-3-10(15)16/h4-5,9H,2-3,14H2,1H3,(H,15,16)
InChIKeyQBVQCDGZGFVKEZ-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.76
Rot. Bonds4

About 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid

4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid (PubChem CID 117468252) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
PubChem CID117468252
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
SMILESCc1cc(Br)cc(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H13BrFNO2/c1-6-4-7(12)5-8(11(6)13)9(14)2-3-10(15)16/h4-5,9H,2-3,14H2,1H3,(H,15,16)
InChIKeyQBVQCDGZGFVKEZ-UHFFFAOYSA-N
XLogP2.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
CID 84800902
(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine
CID 171224532
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 130731681
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine
CID 171204961
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171204956
4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117494611
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine
CID 171204972
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
2-(5-bromo-2-fluoro-3-methylphenyl)-2-hydroxyacetic acid
CID 83403424
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid (CID 117468252) is 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid is Cc1cc(Br)cc(C(N)CCC(=O)O)c1F.
What is the InChIKey of 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid?
The InChIKey is QBVQCDGZGFVKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-6-4-7(12)5-8(11(6)13)9(14)2-3-10(15)16/h4-5,9H,2-3,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid?
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid has a molecular weight of 290.13 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid is sourced from PubChem (CID 117468252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).