2-(1-fluoro-2-oxoethyl)benzoic acid

C9H7FO3 — CID 57150956

IUPAC2-(1-fluoro-2-oxoethyl)benzoic acid
SMILESO=CC(F)c1ccccc1C(=O)O
InChIInChI=1S/C9H7FO3/c10-8(5-11)6-3-1-2-4-7(6)9(12)13/h1-5,8H,(H,12,13)
InChIKeyPULGHXNVUAJAMY-UHFFFAOYSA-N
MW182.15 g/mol
LogP1.59
Rot. Bonds3

About 2-(1-fluoro-2-oxoethyl)benzoic acid

2-(1-fluoro-2-oxoethyl)benzoic acid (PubChem CID 57150956) has the molecular formula C9H7FO3 and a molecular weight of 182.15 g/mol. Its IUPAC name is 2-(1-fluoro-2-oxoethyl)benzoic acid.

Molecular Properties

Compound Name2-(1-fluoro-2-oxoethyl)benzoic acid
PubChem CID57150956
Molecular FormulaC9H7FO3
Molecular Weight182.15 g/mol
Exact Mass182.04
IUPAC Name2-(1-fluoro-2-oxoethyl)benzoic acid
SMILESO=CC(F)c1ccccc1C(=O)O
InChIInChI=1S/C9H7FO3/c10-8(5-11)6-3-1-2-4-7(6)9(12)13/h1-5,8H,(H,12,13)
InChIKeyPULGHXNVUAJAMY-UHFFFAOYSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-2-oxoethyl)benzoic acid?
The IUPAC name of 2-(1-fluoro-2-oxoethyl)benzoic acid (CID 57150956) is 2-(1-fluoro-2-oxoethyl)benzoic acid.
What is the SMILES notation for 2-(1-fluoro-2-oxoethyl)benzoic acid?
The canonical SMILES for 2-(1-fluoro-2-oxoethyl)benzoic acid is O=CC(F)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-fluoro-2-oxoethyl)benzoic acid?
The InChIKey is PULGHXNVUAJAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3/c10-8(5-11)6-3-1-2-4-7(6)9(12)13/h1-5,8H,(H,12,13).
What are the key properties of 2-(1-fluoro-2-oxoethyl)benzoic acid?
2-(1-fluoro-2-oxoethyl)benzoic acid has a molecular weight of 182.15 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-2-oxoethyl)benzoic acid is sourced from PubChem (CID 57150956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).