1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone

C14H11F3N2O — CID 62771012

IUPAC1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1C
InChIInChI=1S/C14H11F3N2O/c1-8-12(9(2)20)7-18-13(19-8)10-4-3-5-11(6-10)14(15,16)17/h3-7H,1-2H3
InChIKeyAKMMJHIOSLHTNJ-UHFFFAOYSA-N
MW280.25 g/mol
LogP3.67
Rot. Bonds2

About 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone

1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone (PubChem CID 62771012) has the molecular formula C14H11F3N2O and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
PubChem CID62771012
Molecular FormulaC14H11F3N2O
Molecular Weight280.25 g/mol
Exact Mass280.08
IUPAC Name1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1C
InChIInChI=1S/C14H11F3N2O/c1-8-12(9(2)20)7-18-13(19-8)10-4-3-5-11(6-10)14(15,16)17/h3-7H,1-2H3
InChIKeyAKMMJHIOSLHTNJ-UHFFFAOYSA-N
XLogP3.67
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone (CID 62771012) is 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
The InChIKey is AKMMJHIOSLHTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O/c1-8-12(9(2)20)7-18-13(19-8)10-4-3-5-11(6-10)14(15,16)17/h3-7H,1-2H3.
What are the key properties of 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone has a molecular weight of 280.25 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 62771012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).