3-[3-(trifluoromethyl)phenyl]benzoic acid

C14H9F3O2 — CID 2782716

IUPAC3-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9F3O2/c15-14(16,17)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(18)19/h1-8H,(H,18,19)
InChIKeyHCHDDXZTEVLXTP-UHFFFAOYSA-N
MW266.22 g/mol
LogP4.07
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]benzoic acid

3-[3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 2782716) has the molecular formula C14H9F3O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID2782716
Molecular FormulaC14H9F3O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name3-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9F3O2/c15-14(16,17)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(18)19/h1-8H,(H,18,19)
InChIKeyHCHDDXZTEVLXTP-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]benzoic acid (CID 2782716) is 3-[3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is HCHDDXZTEVLXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2/c15-14(16,17)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(18)19/h1-8H,(H,18,19).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]benzoic acid?
3-[3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 266.22 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 2782716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).