2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine

C12H15F3N2S — CID 47143160

IUPAC2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(SCC2CCCCC2)n1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)10-6-7-16-11(17-10)18-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeyXMECVQHZLHHDGF-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.17
Rot. Bonds3

About 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine

2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine (PubChem CID 47143160) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine
PubChem CID47143160
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(SCC2CCCCC2)n1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)10-6-7-16-11(17-10)18-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeyXMECVQHZLHHDGF-UHFFFAOYSA-N
XLogP4.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Methylthio)-4-(trifluoromethyl)pyrimidine
CID 2780414
Pyrimidine, 4-methyl-2-((3,4,4-trifluoro-3-butenyl)thio)-
CID 78585
2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine
CID 164673786
2-Isopropylthio-6-methylpyrimidine
CID 58337003
N-(cyclohexylmethyl)-N-cyclopropyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 52680351
3,3-Dimethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutan-2-one
CID 53510521
2-(3-Methylsulfonylcyclohexyl)sulfanyl-4-(trifluoromethyl)pyrimidine
CID 72101668
2-((Difluoromethyl)thio)-4-methylpyrimidine
CID 14621858
2-Ethylsulfanyl-4-(trifluoromethyl)pyrimidine
CID 20785773
2-(2,2-Dimethylpropylsulfanyl)-4-(trifluoromethyl)pyrimidine
CID 20785783
2-(4,4-Difluorobut-3-enylsulfanyl)-4-methylpyrimidine
CID 21478865
2-(4-Bromo-4,4-difluorobutyl)sulfanyl-4-methylpyrimidine
CID 21478882

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine (CID 47143160) is 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ccnc(SCC2CCCCC2)n1.
What is the InChIKey of 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is XMECVQHZLHHDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c13-12(14,15)10-6-7-16-11(17-10)18-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2.
What are the key properties of 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine?
2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 276.33 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 47143160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).