3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid

C10H10BrFO2 — CID 84710394

IUPAC3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CF)c(Br)c1
InChIInChI=1S/C10H10BrFO2/c11-9-5-7(2-4-10(13)14)1-3-8(9)6-12/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyWHIVYXLXOLKHDG-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.94
Rot. Bonds4

About 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid

3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid (PubChem CID 84710394) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
PubChem CID84710394
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CF)c(Br)c1
InChIInChI=1S/C10H10BrFO2/c11-9-5-7(2-4-10(13)14)1-3-8(9)6-12/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyWHIVYXLXOLKHDG-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid
CID 134622221
3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
CID 134622122
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117466889
3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621767
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
3-[5-(fluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84668107
3-(3-bromo-4-cyclopentylphenyl)propanoic acid
CID 117478585
3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
CID 167258997
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
O-[[3-bromo-4-(fluoromethyl)phenyl]methyl]hydroxylamine
CID 117339731
4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
CID 117466926

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid (CID 84710394) is 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(CF)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid?
The InChIKey is WHIVYXLXOLKHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c11-9-5-7(2-4-10(13)14)1-3-8(9)6-12/h1,3,5H,2,4,6H2,(H,13,14).
What are the key properties of 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid?
3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid has a molecular weight of 261.09 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 84710394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).