3-(trifluoromethyl)benzoic acid

C8H5F3O2 — CID 9963

IUPAC3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKeyFQXQBFUUVCDIRK-UHFFFAOYSA-N
MW190.12 g/mol
LogP2.40
Rot. Bonds1

About 3-(trifluoromethyl)benzoic acid

3-(trifluoromethyl)benzoic acid (PubChem CID 9963) has the molecular formula C8H5F3O2 and a molecular weight of 190.12 g/mol. Its IUPAC name is 3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)benzoic acid
PubChem CID9963
Molecular FormulaC8H5F3O2
Molecular Weight190.12 g/mol
Exact Mass190.02
IUPAC Name3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKeyFQXQBFUUVCDIRK-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(trifluoromethyl)benzoic acid (CID 9963) is 3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(trifluoromethyl)benzoic acid is O=C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)benzoic acid?
The InChIKey is FQXQBFUUVCDIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13).
What are the key properties of 3-(trifluoromethyl)benzoic acid?
3-(trifluoromethyl)benzoic acid has a molecular weight of 190.12 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 9963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).