4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid

C15H8F6O2 — CID 87400968

IUPAC4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C15H8F6O2/c16-14(17,18)11-3-1-2-10(12(11)15(19,20)21)8-4-6-9(7-5-8)13(22)23/h1-7H,(H,22,23)
InChIKeyMESXUKZUYLQQMM-UHFFFAOYSA-N
MW334.22 g/mol
LogP5.09
Rot. Bonds2

About 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid

4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid (PubChem CID 87400968) has the molecular formula C15H8F6O2 and a molecular weight of 334.22 g/mol. Its IUPAC name is 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid
PubChem CID87400968
Molecular FormulaC15H8F6O2
Molecular Weight334.22 g/mol
Exact Mass334.04
IUPAC Name4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C15H8F6O2/c16-14(17,18)11-3-1-2-10(12(11)15(19,20)21)8-4-6-9(7-5-8)13(22)23/h1-7H,(H,22,23)
InChIKeyMESXUKZUYLQQMM-UHFFFAOYSA-N
XLogP5.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.22
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid (CID 87400968) is 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is MESXUKZUYLQQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O2/c16-14(17,18)11-3-1-2-10(12(11)15(19,20)21)8-4-6-9(7-5-8)13(22)23/h1-7H,(H,22,23).
What are the key properties of 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid?
4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 334.22 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 87400968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).