5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine

C9H10BrF3N2O2S — CID 114205619

IUPAC5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine
SMILESCC(c1ncc(CBr)c(C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C9H10BrF3N2O2S/c1-5(18(2,16)17)8-14-4-6(3-10)7(15-8)9(11,12)13/h4-5H,3H2,1-2H3
InChIKeyDBDUFMQZPDWZPX-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.50
Rot. Bonds3

About 5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine

5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine (PubChem CID 114205619) has the molecular formula C9H10BrF3N2O2S and a molecular weight of 347.16 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine
PubChem CID114205619
Molecular FormulaC9H10BrF3N2O2S
Molecular Weight347.16 g/mol
Exact Mass345.96
IUPAC Name5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine
SMILESCC(c1ncc(CBr)c(C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C9H10BrF3N2O2S/c1-5(18(2,16)17)8-14-4-6(3-10)7(15-8)9(11,12)13/h4-5H,3H2,1-2H3
InChIKeyDBDUFMQZPDWZPX-UHFFFAOYSA-N
XLogP2.50
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine (CID 114205619) is 5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine is CC(c1ncc(CBr)c(C(F)(F)F)n1)S(C)(=O)=O.
What is the InChIKey of 5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is DBDUFMQZPDWZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2S/c1-5(18(2,16)17)8-14-4-6(3-10)7(15-8)9(11,12)13/h4-5H,3H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine?
5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 347.16 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114205619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).