4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid

C18H11F3N2O3 — CID 11667636

IUPAC4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3cccc(OC(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)26-14-3-1-2-13(10-14)16-22-9-8-15(23-16)11-4-6-12(7-5-11)17(24)25/h1-10H,(H,24,25)
InChIKeyYVMCKRLWXYNVFQ-UHFFFAOYSA-N
MW360.29 g/mol
LogP4.41
Rot. Bonds4

About 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid

4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid (PubChem CID 11667636) has the molecular formula C18H11F3N2O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid
PubChem CID11667636
Molecular FormulaC18H11F3N2O3
Molecular Weight360.29 g/mol
Exact Mass360.07
IUPAC Name4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3cccc(OC(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)26-14-3-1-2-13(10-14)16-22-9-8-15(23-16)11-4-6-12(7-5-11)17(24)25/h1-10H,(H,24,25)
InChIKeyYVMCKRLWXYNVFQ-UHFFFAOYSA-N
XLogP4.41
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid (CID 11667636) is 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2ccnc(-c3cccc(OC(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is YVMCKRLWXYNVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3/c19-18(20,21)26-14-3-1-2-13(10-14)16-22-9-8-15(23-16)11-4-6-12(7-5-11)17(24)25/h1-10H,(H,24,25).
What are the key properties of 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 360.29 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 11667636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).