3,5-bis(trifluoromethyl)benzoic acid

C9H4F6O2 — CID 12889

IUPAC3,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
InChIKeyHVFQJWGYVXKLTE-UHFFFAOYSA-N
MW258.12 g/mol
LogP3.42
Rot. Bonds1

About 3,5-bis(trifluoromethyl)benzoic acid

3,5-bis(trifluoromethyl)benzoic acid (PubChem CID 12889) has the molecular formula C9H4F6O2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzoic acid
PubChem CID12889
Molecular FormulaC9H4F6O2
Molecular Weight258.12 g/mol
Exact Mass258.01
IUPAC Name3,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
InChIKeyHVFQJWGYVXKLTE-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 3,5-bis(trifluoromethyl)benzoic acid (CID 12889) is 3,5-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzoic acid?
The InChIKey is HVFQJWGYVXKLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17).
What are the key properties of 3,5-bis(trifluoromethyl)benzoic acid?
3,5-bis(trifluoromethyl)benzoic acid has a molecular weight of 258.12 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 12889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).