1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one

C8H5Cl2F3N2O — CID 161476280

IUPAC1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cnc(Cl)nc1Cl
InChIInChI=1S/C8H5Cl2F3N2O/c9-6-4(3-14-7(10)15-6)5(16)1-2-8(11,12)13/h3H,1-2H2
InChIKeyWDTHKHFSKQKCKL-UHFFFAOYSA-N
MW273.04 g/mol
LogP3.31
Rot. Bonds3

About 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one

1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 161476280) has the molecular formula C8H5Cl2F3N2O and a molecular weight of 273.04 g/mol. Its IUPAC name is 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one
PubChem CID161476280
Molecular FormulaC8H5Cl2F3N2O
Molecular Weight273.04 g/mol
Exact Mass271.97
IUPAC Name1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cnc(Cl)nc1Cl
InChIInChI=1S/C8H5Cl2F3N2O/c9-6-4(3-14-7(10)15-6)5(16)1-2-8(11,12)13/h3H,1-2H2
InChIKeyWDTHKHFSKQKCKL-UHFFFAOYSA-N
XLogP3.31
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.04
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one (CID 161476280) is 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1cnc(Cl)nc1Cl.
What is the InChIKey of 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is WDTHKHFSKQKCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3N2O/c9-6-4(3-14-7(10)15-6)5(16)1-2-8(11,12)13/h3H,1-2H2.
What are the key properties of 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one?
1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 273.04 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 161476280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).