5-(chloromethyl)-4-(trifluoromethyl)pyrimidine

C6H4ClF3N2 — CID 126974133

IUPAC5-(chloromethyl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ncncc1CCl
InChIInChI=1S/C6H4ClF3N2/c7-1-4-2-11-3-12-5(4)6(8,9)10/h2-3H,1H2
InChIKeyOJMZONPLXZSSAU-UHFFFAOYSA-N
MW196.56 g/mol
LogP2.23
Rot. Bonds1

About 5-(chloromethyl)-4-(trifluoromethyl)pyrimidine

5-(chloromethyl)-4-(trifluoromethyl)pyrimidine (PubChem CID 126974133) has the molecular formula C6H4ClF3N2 and a molecular weight of 196.56 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-(trifluoromethyl)pyrimidine
PubChem CID126974133
Molecular FormulaC6H4ClF3N2
Molecular Weight196.56 g/mol
Exact Mass196.00
IUPAC Name5-(chloromethyl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ncncc1CCl
InChIInChI=1S/C6H4ClF3N2/c7-1-4-2-11-3-12-5(4)6(8,9)10/h2-3H,1H2
InChIKeyOJMZONPLXZSSAU-UHFFFAOYSA-N
XLogP2.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(chloromethyl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-(trifluoromethyl)pyrimidine (CID 126974133) is 5-(chloromethyl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ncncc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is OJMZONPLXZSSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2/c7-1-4-2-11-3-12-5(4)6(8,9)10/h2-3H,1H2.
What are the key properties of 5-(chloromethyl)-4-(trifluoromethyl)pyrimidine?
5-(chloromethyl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 196.56 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 126974133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).