2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine

C11H14ClF3N2S — CID 114205281

IUPAC2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine
SMILESCCC(C)SCc1ncc(CCl)c(C(F)(F)F)n1
InChIInChI=1S/C11H14ClF3N2S/c1-3-7(2)18-6-9-16-5-8(4-12)10(17-9)11(13,14)15/h5,7H,3-4,6H2,1-2H3
InChIKeyORAQUQVGRFXFNR-UHFFFAOYSA-N
MW298.76 g/mol
LogP4.27
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine

2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine (PubChem CID 114205281) has the molecular formula C11H14ClF3N2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine
PubChem CID114205281
Molecular FormulaC11H14ClF3N2S
Molecular Weight298.76 g/mol
Exact Mass298.05
IUPAC Name2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine
SMILESCCC(C)SCc1ncc(CCl)c(C(F)(F)F)n1
InChIInChI=1S/C11H14ClF3N2S/c1-3-7(2)18-6-9-16-5-8(4-12)10(17-9)11(13,14)15/h5,7H,3-4,6H2,1-2H3
InChIKeyORAQUQVGRFXFNR-UHFFFAOYSA-N
XLogP4.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine (CID 114205281) is 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine is CCC(C)SCc1ncc(CCl)c(C(F)(F)F)n1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is ORAQUQVGRFXFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2S/c1-3-7(2)18-6-9-16-5-8(4-12)10(17-9)11(13,14)15/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine?
2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 298.76 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-5-(chloromethyl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114205281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).