2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone

C16H15F3N2OS — CID 134026450

IUPAC2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C16H15F3N2OS/c1-9-6-11(3)12(7-10(9)2)13(22)8-23-15-20-5-4-14(21-15)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyDQCLUDHOXNIXGM-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.40
Rot. Bonds4

About 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone

2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 134026450) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID134026450
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC Name2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C16H15F3N2OS/c1-9-6-11(3)12(7-10(9)2)13(22)8-23-15-20-5-4-14(21-15)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyDQCLUDHOXNIXGM-UHFFFAOYSA-N
XLogP4.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone (CID 134026450) is 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nccc(C(F)(F)F)n2)cc1C.
What is the InChIKey of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is DQCLUDHOXNIXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS/c1-9-6-11(3)12(7-10(9)2)13(22)8-23-15-20-5-4-14(21-15)16(17,18)19/h4-7H,8H2,1-3H3.
What are the key properties of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 340.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 134026450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).