1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone

C13H10F2N2O — CID 118123477

IUPAC1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1ncc(-c2ccc(F)c(CF)c2)cn1
InChIInChI=1S/C13H10F2N2O/c1-8(18)13-16-6-11(7-17-13)9-2-3-12(15)10(4-9)5-14/h2-4,6-7H,5H2,1H3
InChIKeyIOKROZJYMYQHDW-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.95
Rot. Bonds3

About 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone

1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone (PubChem CID 118123477) has the molecular formula C13H10F2N2O and a molecular weight of 248.23 g/mol. Its IUPAC name is 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone
PubChem CID118123477
Molecular FormulaC13H10F2N2O
Molecular Weight248.23 g/mol
Exact Mass248.08
IUPAC Name1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1ncc(-c2ccc(F)c(CF)c2)cn1
InChIInChI=1S/C13H10F2N2O/c1-8(18)13-16-6-11(7-17-13)9-2-3-12(15)10(4-9)5-14/h2-4,6-7H,5H2,1H3
InChIKeyIOKROZJYMYQHDW-UHFFFAOYSA-N
XLogP2.95
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone (CID 118123477) is 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone is CC(=O)c1ncc(-c2ccc(F)c(CF)c2)cn1.
What is the InChIKey of 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone?
The InChIKey is IOKROZJYMYQHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O/c1-8(18)13-16-6-11(7-17-13)9-2-3-12(15)10(4-9)5-14/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone?
1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone has a molecular weight of 248.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone is sourced from PubChem (CID 118123477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).