4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid

C10H11BrFNO3 — CID 117471402

IUPAC4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(O)c(Br)c1F
InChIInChI=1S/C10H11BrFNO3/c11-9-7(14)3-1-5(10(9)12)6(13)2-4-8(15)16/h1,3,6,14H,2,4,13H2,(H,15,16)
InChIKeyPLARCIPKXGSPDB-UHFFFAOYSA-N
MW292.10 g/mol
LogP2.16
Rot. Bonds4

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

4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid (PubChem CID 117471402) has the molecular formula C10H11BrFNO3 and a molecular weight of 292.10 g/mol. Its IUPAC name is 4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
PubChem CID117471402
Molecular FormulaC10H11BrFNO3
Molecular Weight292.10 g/mol
Exact Mass290.99
IUPAC Name4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(O)c(Br)c1F
InChIInChI=1S/C10H11BrFNO3/c11-9-7(14)3-1-5(10(9)12)6(13)2-4-8(15)16/h1,3,6,14H,2,4,13H2,(H,15,16)
InChIKeyPLARCIPKXGSPDB-UHFFFAOYSA-N
XLogP2.16
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117494611
4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid
CID 117401243
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84706252
4-amino-4-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117376407
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
4-amino-4-(2-bromo-3-chlorophenyl)butanoic acid
CID 117472463
4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
CID 117472459
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid (CID 117471402) is 4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid is NC(CCC(=O)O)c1ccc(O)c(Br)c1F.
What is the InChIKey of 4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid?
The InChIKey is PLARCIPKXGSPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO3/c11-9-7(14)3-1-5(10(9)12)6(13)2-4-8(15)16/h1,3,6,14H,2,4,13H2,(H,15,16).
What are the key properties of 4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid?
4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid has a molecular weight of 292.10 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 117471402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).