1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one

C14H9Cl2F3N2OS — CID 58154322

IUPAC1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESO=C(Cc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1)CC(F)(F)F
InChIInChI=1S/C14H9Cl2F3N2OS/c15-11-6-12(16)21-13(20-11)23-10-3-1-8(2-4-10)5-9(22)7-14(17,18)19/h1-4,6H,5,7H2
InChIKeyOTKCETBBYTWNQH-UHFFFAOYSA-N
MW381.21 g/mol
LogP5.00
Rot. Bonds5

About 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one

1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58154322) has the molecular formula C14H9Cl2F3N2OS and a molecular weight of 381.21 g/mol. Its IUPAC name is 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one
PubChem CID58154322
Molecular FormulaC14H9Cl2F3N2OS
Molecular Weight381.21 g/mol
Exact Mass379.98
IUPAC Name1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESO=C(Cc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1)CC(F)(F)F
InChIInChI=1S/C14H9Cl2F3N2OS/c15-11-6-12(16)21-13(20-11)23-10-3-1-8(2-4-10)5-9(22)7-14(17,18)19/h1-4,6H,5,7H2
InChIKeyOTKCETBBYTWNQH-UHFFFAOYSA-N
XLogP5.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 58154322) is 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one is O=C(Cc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1)CC(F)(F)F.
What is the InChIKey of 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The InChIKey is OTKCETBBYTWNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2OS/c15-11-6-12(16)21-13(20-11)23-10-3-1-8(2-4-10)5-9(22)7-14(17,18)19/h1-4,6H,5,7H2.
What are the key properties of 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 381.21 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58154322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).