3-acetyl-2-fluoro-5-methylbenzoic acid

C10H9FO3 — CID 164892614

IUPAC3-acetyl-2-fluoro-5-methylbenzoic acid
SMILESCC(=O)c1cc(C)cc(C(=O)O)c1F
InChIInChI=1S/C10H9FO3/c1-5-3-7(6(2)12)9(11)8(4-5)10(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyCQKCPKMVZHVNDN-UHFFFAOYSA-N
MW196.18 g/mol
LogP2.03
Rot. Bonds2

About 3-acetyl-2-fluoro-5-methylbenzoic acid

3-acetyl-2-fluoro-5-methylbenzoic acid (PubChem CID 164892614) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is 3-acetyl-2-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name3-acetyl-2-fluoro-5-methylbenzoic acid
PubChem CID164892614
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Name3-acetyl-2-fluoro-5-methylbenzoic acid
SMILESCC(=O)c1cc(C)cc(C(=O)O)c1F
InChIInChI=1S/C10H9FO3/c1-5-3-7(6(2)12)9(11)8(4-5)10(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyCQKCPKMVZHVNDN-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid
CID 174576861
2-fluoro-5-methyl-3-propan-2-yloxybenzoic acid
CID 164893503
3-acetyl-2-fluorobenzoic acid
CID 83410719
2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid
CID 115564074
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
CID 151692716
2-acetyl-5-fluorobenzoic acid
CID 117279010
5-bromo-2,4-difluoro-3-methylbenzoic acid
CID 59875256
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
2-iodosyl-5-methylbenzoic acid
CID 3827925
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-fluoro-5-methylbenzoic acid?
The IUPAC name of 3-acetyl-2-fluoro-5-methylbenzoic acid (CID 164892614) is 3-acetyl-2-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 3-acetyl-2-fluoro-5-methylbenzoic acid?
The canonical SMILES for 3-acetyl-2-fluoro-5-methylbenzoic acid is CC(=O)c1cc(C)cc(C(=O)O)c1F.
What is the InChIKey of 3-acetyl-2-fluoro-5-methylbenzoic acid?
The InChIKey is CQKCPKMVZHVNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c1-5-3-7(6(2)12)9(11)8(4-5)10(13)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of 3-acetyl-2-fluoro-5-methylbenzoic acid?
3-acetyl-2-fluoro-5-methylbenzoic acid has a molecular weight of 196.18 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 164892614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).