2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

C24H13F5N2O2 — CID 118586369

IUPAC2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccccc4F)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C24H13F5N2O2/c25-18-7-2-1-6-16(18)20-12-21(24(27,28)29)31-22(30-20)15-5-3-4-13(10-15)14-8-9-19(26)17(11-14)23(32)33/h1-12H,(H,32,33)
InChIKeyUWBNJIGJZWYQEL-UHFFFAOYSA-N
MW456.37 g/mol
LogP6.47
Rot. Bonds4

About 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586369) has the molecular formula C24H13F5N2O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586369
Molecular FormulaC24H13F5N2O2
Molecular Weight456.37 g/mol
Exact Mass456.09
IUPAC Name2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccccc4F)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C24H13F5N2O2/c25-18-7-2-1-6-16(18)20-12-21(24(27,28)29)31-22(30-20)15-5-3-4-13(10-15)14-8-9-19(26)17(11-14)23(32)33/h1-12H,(H,32,33)
InChIKeyUWBNJIGJZWYQEL-UHFFFAOYSA-N
XLogP6.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118586369) is 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4ccccc4F)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is UWBNJIGJZWYQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F5N2O2/c25-18-7-2-1-6-16(18)20-12-21(24(27,28)29)31-22(30-20)15-5-3-4-13(10-15)14-8-9-19(26)17(11-14)23(32)33/h1-12H,(H,32,33).
What are the key properties of 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 456.37 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).