1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

C7H4ClF3N2O — CID 22097450

IUPAC1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C7H4ClF3N2O/c1-3(14)4-2-12-6(8)13-5(4)7(9,10)11/h2H,1H3
InChIKeyNKPSCUAXRUOBCZ-UHFFFAOYSA-N
MW224.57 g/mol
LogP2.35
Rot. Bonds1

About 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 22097450) has the molecular formula C7H4ClF3N2O and a molecular weight of 224.57 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID22097450
Molecular FormulaC7H4ClF3N2O
Molecular Weight224.57 g/mol
Exact Mass224.00
IUPAC Name1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C7H4ClF3N2O/c1-3(14)4-2-12-6(8)13-5(4)7(9,10)11/h2H,1H3
InChIKeyNKPSCUAXRUOBCZ-UHFFFAOYSA-N
XLogP2.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 22097450) is 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Cl)nc1C(F)(F)F.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is NKPSCUAXRUOBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N2O/c1-3(14)4-2-12-6(8)13-5(4)7(9,10)11/h2H,1H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 224.57 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 22097450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).