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

C18H12F2N2O2 — CID 143556777

IUPAC4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccc(C(F)F)cc3)n2)cc1
InChIInChI=1S/C18H12F2N2O2/c19-16(20)12-3-5-13(6-4-12)17-21-10-9-15(22-17)11-1-7-14(8-2-11)18(23)24/h1-10,16H,(H,23,24)
InChIKeyIOIGUSMQLLGVEC-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.45
Rot. Bonds4

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

4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid (PubChem CID 143556777) has the molecular formula C18H12F2N2O2 and a molecular weight of 326.30 g/mol. Its IUPAC name is 4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
PubChem CID143556777
Molecular FormulaC18H12F2N2O2
Molecular Weight326.30 g/mol
Exact Mass326.09
IUPAC Name4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccc(C(F)F)cc3)n2)cc1
InChIInChI=1S/C18H12F2N2O2/c19-16(20)12-3-5-13(6-4-12)17-21-10-9-15(22-17)11-1-7-14(8-2-11)18(23)24/h1-10,16H,(H,23,24)
InChIKeyIOIGUSMQLLGVEC-UHFFFAOYSA-N
XLogP4.45
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid (CID 143556777) is 4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2ccnc(-c3ccc(C(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is IOIGUSMQLLGVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O2/c19-16(20)12-3-5-13(6-4-12)17-21-10-9-15(22-17)11-1-7-14(8-2-11)18(23)24/h1-10,16H,(H,23,24).
What are the key properties of 4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid?
4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 326.30 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 143556777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).