3-acetyl-2-fluorobenzoic acid

C9H7FO3 — CID 83410719

IUPAC3-acetyl-2-fluorobenzoic acid
SMILESCC(=O)c1cccc(C(=O)O)c1F
InChIInChI=1S/C9H7FO3/c1-5(11)6-3-2-4-7(8(6)10)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyDVQVDZTXULIVFR-UHFFFAOYSA-N
MW182.15 g/mol
LogP1.73
Rot. Bonds2

About 3-acetyl-2-fluorobenzoic acid

3-acetyl-2-fluorobenzoic acid (PubChem CID 83410719) has the molecular formula C9H7FO3 and a molecular weight of 182.15 g/mol. Its IUPAC name is 3-acetyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-acetyl-2-fluorobenzoic acid
PubChem CID83410719
Molecular FormulaC9H7FO3
Molecular Weight182.15 g/mol
Exact Mass182.04
IUPAC Name3-acetyl-2-fluorobenzoic acid
SMILESCC(=O)c1cccc(C(=O)O)c1F
InChIInChI=1S/C9H7FO3/c1-5(11)6-3-2-4-7(8(6)10)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyDVQVDZTXULIVFR-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

ethane;2-fluoro-3-methylbenzoic acid
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3-carbamoyl-2-fluorobenzoic acid
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3-acetyl-2-fluoro-5-methylbenzoic acid
CID 164892614
2-fluoro-3-prop-1-enylbenzoic acid
CID 67068425
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
3-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 113242003
3-acetyl-2-(trifluoromethoxy)benzoic acid
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3-acetyl-2-acetyloxybenzoic acid
CID 18432402
2-fluoro-3-(1-methylpyrazol-3-yl)benzoic acid
CID 107957601
1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]ethanone
CID 170428458
ethane;2-fluorobenzoic acid
CID 91182768
2-(2-acetyl-6-fluorophenyl)acetic acid
CID 121231894

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-fluorobenzoic acid?
The IUPAC name of 3-acetyl-2-fluorobenzoic acid (CID 83410719) is 3-acetyl-2-fluorobenzoic acid.
What is the SMILES notation for 3-acetyl-2-fluorobenzoic acid?
The canonical SMILES for 3-acetyl-2-fluorobenzoic acid is CC(=O)c1cccc(C(=O)O)c1F.
What is the InChIKey of 3-acetyl-2-fluorobenzoic acid?
The InChIKey is DVQVDZTXULIVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3/c1-5(11)6-3-2-4-7(8(6)10)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 3-acetyl-2-fluorobenzoic acid?
3-acetyl-2-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 3-acetyl-2-fluorobenzoic acid is sourced from PubChem (CID 83410719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).