2-acetyl-5-fluorobenzoic acid

C9H7FO3 — CID 117279010

IUPAC2-acetyl-5-fluorobenzoic acid
SMILESCC(=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C9H7FO3/c1-5(11)7-3-2-6(10)4-8(7)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeySQVCSMGMWDNJRF-UHFFFAOYSA-N
MW182.15 g/mol
LogP1.73
Rot. Bonds2

About 2-acetyl-5-fluorobenzoic acid

2-acetyl-5-fluorobenzoic acid (PubChem CID 117279010) has the molecular formula C9H7FO3 and a molecular weight of 182.15 g/mol. Its IUPAC name is 2-acetyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-acetyl-5-fluorobenzoic acid
PubChem CID117279010
Molecular FormulaC9H7FO3
Molecular Weight182.15 g/mol
Exact Mass182.04
IUPAC Name2-acetyl-5-fluorobenzoic acid
SMILESCC(=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C9H7FO3/c1-5(11)7-3-2-6(10)4-8(7)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeySQVCSMGMWDNJRF-UHFFFAOYSA-N
XLogP1.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-phosphanylphenyl)ethanone
CID 145488080
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
2-carbamothioyl-5-fluorobenzoic acid
CID 82670733
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
2-acetyl-5-chlorobenzoic acid
CID 11229391
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
2-ethyl-4-fluorobenzoic acid
CID 22101376
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
2-acetyloxy-4-fluorobenzoic acid
CID 15902067
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
CID 149008622
CID 149008622
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-fluorobenzoic acid?
The IUPAC name of 2-acetyl-5-fluorobenzoic acid (CID 117279010) is 2-acetyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-acetyl-5-fluorobenzoic acid?
The canonical SMILES for 2-acetyl-5-fluorobenzoic acid is CC(=O)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-acetyl-5-fluorobenzoic acid?
The InChIKey is SQVCSMGMWDNJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3/c1-5(11)7-3-2-6(10)4-8(7)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-acetyl-5-fluorobenzoic acid?
2-acetyl-5-fluorobenzoic acid has a molecular weight of 182.15 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-fluorobenzoic acid is sourced from PubChem (CID 117279010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).