3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid

C10H10BrFO2 — CID 134622221

IUPAC3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)ccc1CF
InChIInChI=1S/C10H10BrFO2/c11-9-3-1-8(6-12)7(5-9)2-4-10(13)14/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyRNUVVMALPCEWNK-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.94
Rot. Bonds4

About 3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid

3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid (PubChem CID 134622221) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is 3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid
PubChem CID134622221
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)ccc1CF
InChIInChI=1S/C10H10BrFO2/c11-9-3-1-8(6-12)7(5-9)2-4-10(13)14/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyRNUVVMALPCEWNK-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

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1-bromo-3-[4-bromo-2-(fluoromethyl)phenyl]propan-2-one
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3-(3-bromo-2,4-difluorophenyl)propanoic acid
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3-[5-(fluoromethyl)-2-hydroxyphenyl]propanoic acid
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CID 141168899
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CID 11119944
4-bromo-2-(fluoromethyl)benzamide
CID 91008252
3-(6-bromo-1-benzothiophen-3-yl)propanoic acid
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3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
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2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid
CID 91874414

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid (CID 134622221) is 3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid is O=C(O)CCc1cc(Br)ccc1CF.
What is the InChIKey of 3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid?
The InChIKey is RNUVVMALPCEWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c11-9-3-1-8(6-12)7(5-9)2-4-10(13)14/h1,3,5H,2,4,6H2,(H,13,14).
What are the key properties of 3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid?
3-[5-bromo-2-(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-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 134622221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).