3-acetyl-2-(trifluoromethoxy)benzoic acid

C10H7F3O4 — CID 174762676

IUPAC3-acetyl-2-(trifluoromethoxy)benzoic acid
SMILESCC(=O)c1cccc(C(=O)O)c1OC(F)(F)F
InChIInChI=1S/C10H7F3O4/c1-5(14)6-3-2-4-7(9(15)16)8(6)17-10(11,12)13/h2-4H,1H3,(H,15,16)
InChIKeyBWSAZADEHOVNGQ-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.49
Rot. Bonds3

About 3-acetyl-2-(trifluoromethoxy)benzoic acid

3-acetyl-2-(trifluoromethoxy)benzoic acid (PubChem CID 174762676) has the molecular formula C10H7F3O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is 3-acetyl-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-acetyl-2-(trifluoromethoxy)benzoic acid
PubChem CID174762676
Molecular FormulaC10H7F3O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Name3-acetyl-2-(trifluoromethoxy)benzoic acid
SMILESCC(=O)c1cccc(C(=O)O)c1OC(F)(F)F
InChIInChI=1S/C10H7F3O4/c1-5(14)6-3-2-4-7(9(15)16)8(6)17-10(11,12)13/h2-4H,1H3,(H,15,16)
InChIKeyBWSAZADEHOVNGQ-UHFFFAOYSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone
CID 170997627
3-acetyl-2-acetyloxybenzoic acid
CID 18432402
1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731
2-(trifluoromethoxy)-3-(3,3,3-trifluoropropanoyloxy)benzoic acid
CID 170682092
3-pyridin-2-yl-2-(trifluoromethoxy)benzoic acid
CID 175747155
4-acetyl-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000276
1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171001252
3-acetyl-2-fluorobenzoic acid
CID 83410719
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
2-(3-acetyl-2-methoxyphenyl)acetic acid
CID 175626652
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-acetyl-2-(trifluoromethoxy)benzoic acid (CID 174762676) is 3-acetyl-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-acetyl-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-acetyl-2-(trifluoromethoxy)benzoic acid is CC(=O)c1cccc(C(=O)O)c1OC(F)(F)F.
What is the InChIKey of 3-acetyl-2-(trifluoromethoxy)benzoic acid?
The InChIKey is BWSAZADEHOVNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4/c1-5(14)6-3-2-4-7(9(15)16)8(6)17-10(11,12)13/h2-4H,1H3,(H,15,16).
What are the key properties of 3-acetyl-2-(trifluoromethoxy)benzoic acid?
3-acetyl-2-(trifluoromethoxy)benzoic acid has a molecular weight of 248.16 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 174762676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).