5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine

C11H14BrF3N2S — CID 114205639

IUPAC5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine
SMILESCC(C)CSCc1ncc(CBr)c(C(F)(F)F)n1
InChIInChI=1S/C11H14BrF3N2S/c1-7(2)5-18-6-9-16-4-8(3-12)10(17-9)11(13,14)15/h4,7H,3,5-6H2,1-2H3
InChIKeyYMXKQRODAOEPFB-UHFFFAOYSA-N
MW343.21 g/mol
LogP4.28
Rot. Bonds5

About 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine

5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine (PubChem CID 114205639) has the molecular formula C11H14BrF3N2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine
PubChem CID114205639
Molecular FormulaC11H14BrF3N2S
Molecular Weight343.21 g/mol
Exact Mass342.00
IUPAC Name5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine
SMILESCC(C)CSCc1ncc(CBr)c(C(F)(F)F)n1
InChIInChI=1S/C11H14BrF3N2S/c1-7(2)5-18-6-9-16-4-8(3-12)10(17-9)11(13,14)15/h4,7H,3,5-6H2,1-2H3
InChIKeyYMXKQRODAOEPFB-UHFFFAOYSA-N
XLogP4.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.28
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 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine (CID 114205639) is 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine is CC(C)CSCc1ncc(CBr)c(C(F)(F)F)n1.
What is the InChIKey of 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is YMXKQRODAOEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2S/c1-7(2)5-18-6-9-16-4-8(3-12)10(17-9)11(13,14)15/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine?
5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 343.21 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114205639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).