4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid

C18H11F3N2O2 — CID 11493928

IUPAC4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H11F3N2O2/c19-18(20,21)14-4-2-1-3-13(14)16-22-10-9-15(23-16)11-5-7-12(8-6-11)17(24)25/h1-10H,(H,24,25)
InChIKeyCLFKTEYXJGPZCW-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.53
Rot. Bonds3

About 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid

4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid (PubChem CID 11493928) has the molecular formula C18H11F3N2O2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
PubChem CID11493928
Molecular FormulaC18H11F3N2O2
Molecular Weight344.29 g/mol
Exact Mass344.08
IUPAC Name4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H11F3N2O2/c19-18(20,21)14-4-2-1-3-13(14)16-22-10-9-15(23-16)11-5-7-12(8-6-11)17(24)25/h1-10H,(H,24,25)
InChIKeyCLFKTEYXJGPZCW-UHFFFAOYSA-N
XLogP4.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid (CID 11493928) is 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2ccnc(-c3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is CLFKTEYXJGPZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O2/c19-18(20,21)14-4-2-1-3-13(14)16-22-10-9-15(23-16)11-5-7-12(8-6-11)17(24)25/h1-10H,(H,24,25).
What are the key properties of 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid?
4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 344.29 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 11493928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).