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

C18H11F3N2O3 — CID 11501372

IUPAC3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nccc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)26-14-6-4-11(5-7-14)15-8-9-22-16(23-15)12-2-1-3-13(10-12)17(24)25/h1-10H,(H,24,25)
InChIKeyIRDZUAQSZGNXDU-UHFFFAOYSA-N
MW360.29 g/mol
LogP4.41
Rot. Bonds4

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

3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid (PubChem CID 11501372) has the molecular formula C18H11F3N2O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid
PubChem CID11501372
Molecular FormulaC18H11F3N2O3
Molecular Weight360.29 g/mol
Exact Mass360.07
IUPAC Name3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nccc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)26-14-6-4-11(5-7-14)15-8-9-22-16(23-15)12-2-1-3-13(10-12)17(24)25/h1-10H,(H,24,25)
InChIKeyIRDZUAQSZGNXDU-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 3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid (CID 11501372) is 3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid is O=C(O)c1cccc(-c2nccc(-c3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid?
The InChIKey is IRDZUAQSZGNXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3/c19-18(20,21)26-14-6-4-11(5-7-14)15-8-9-22-16(23-15)12-2-1-3-13(10-12)17(24)25/h1-10H,(H,24,25).
What are the key properties of 3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid?
3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-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 3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 11501372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).