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

C22H12F4N2O3 — CID 118577396

IUPAC2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C22H12F4N2O3/c23-16-7-6-13(10-15(16)21(29)30)12-3-1-4-14(9-12)20-27-17(18-5-2-8-31-18)11-19(28-20)22(24,25)26/h1-11H,(H,29,30)
InChIKeyTWYYOQQOKMMULR-UHFFFAOYSA-N
MW428.34 g/mol
LogP5.93
Rot. Bonds4

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

2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577396) has the molecular formula C22H12F4N2O3 and a molecular weight of 428.34 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577396
Molecular FormulaC22H12F4N2O3
Molecular Weight428.34 g/mol
Exact Mass428.08
IUPAC Name2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C22H12F4N2O3/c23-16-7-6-13(10-15(16)21(29)30)12-3-1-4-14(9-12)20-27-17(18-5-2-8-31-18)11-19(28-20)22(24,25)26/h1-11H,(H,29,30)
InChIKeyTWYYOQQOKMMULR-UHFFFAOYSA-N
XLogP5.93
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118577396) is 2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is TWYYOQQOKMMULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N2O3/c23-16-7-6-13(10-15(16)21(29)30)12-3-1-4-14(9-12)20-27-17(18-5-2-8-31-18)11-19(28-20)22(24,25)26/h1-11H,(H,29,30).
What are the key properties of 2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 428.34 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).