2-fluoro-3-phenylpropanoic acid

C9H9FO2 — CID 9978

IUPAC2-fluoro-3-phenylpropanoic acid
SMILESO=C(O)C(F)Cc1ccccc1
InChIInChI=1S/C9H9FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
InChIKeySFJKLGCBWSLDGQ-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.65
Rot. Bonds3

About 2-fluoro-3-phenylpropanoic acid

2-fluoro-3-phenylpropanoic acid (PubChem CID 9978) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is 2-fluoro-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-fluoro-3-phenylpropanoic acid
PubChem CID9978
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name2-fluoro-3-phenylpropanoic acid
SMILESO=C(O)C(F)Cc1ccccc1
InChIInChI=1S/C9H9FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
InChIKeySFJKLGCBWSLDGQ-UHFFFAOYSA-N
XLogP1.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-phenylpropanoic acid?
The IUPAC name of 2-fluoro-3-phenylpropanoic acid (CID 9978) is 2-fluoro-3-phenylpropanoic acid.
What is the SMILES notation for 2-fluoro-3-phenylpropanoic acid?
The canonical SMILES for 2-fluoro-3-phenylpropanoic acid is O=C(O)C(F)Cc1ccccc1.
What is the InChIKey of 2-fluoro-3-phenylpropanoic acid?
The InChIKey is SFJKLGCBWSLDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12).
What are the key properties of 2-fluoro-3-phenylpropanoic acid?
2-fluoro-3-phenylpropanoic acid has a molecular weight of 168.17 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-phenylpropanoic acid is sourced from PubChem (CID 9978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).