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

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Related Compounds

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 55521509
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158479
N-(3,5-dimethylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 134026438
1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 134026463
N-[(3,4-dimethylphenyl)carbamoyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 24634175
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46519093
N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46518668
N-(3-chloro-2-methylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46519126
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18284884
1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46518643
N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158484
N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55521467

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).