4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid

C11H13BrFNO2 — CID 117468254

IUPAC4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
SMILESCc1ccc(Br)c(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H13BrFNO2/c1-6-2-3-7(12)10(11(6)13)8(14)4-5-9(15)16/h2-3,8H,4-5,14H2,1H3,(H,15,16)
InChIKeyIPLJMHYXODPWRM-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.76
Rot. Bonds4

About 4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid

4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid (PubChem CID 117468254) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
PubChem CID117468254
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
SMILESCc1ccc(Br)c(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H13BrFNO2/c1-6-2-3-7(12)10(11(6)13)8(14)4-5-9(15)16/h2-3,8H,4-5,14H2,1H3,(H,15,16)
InChIKeyIPLJMHYXODPWRM-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-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
3-amino-3-(3-bromo-2-fluoro-6-methylphenyl)propanoic acid
CID 84810828
4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414
4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid
CID 117464771
4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
CID 117359447
4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid
CID 117473204
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
(3R)-3-amino-3-(3,6-dibromo-2-fluorophenyl)propan-1-ol
CID 130804227
4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid
CID 84813620

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid (CID 117468254) is 4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid is Cc1ccc(Br)c(C(N)CCC(=O)O)c1F.
What is the InChIKey of 4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid?
The InChIKey is IPLJMHYXODPWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-6-2-3-7(12)10(11(6)13)8(14)4-5-9(15)16/h2-3,8H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid?
4-amino-4-(6-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-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid is sourced from PubChem (CID 117468254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).