1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine

C6H6ClF3N2 — CID 141457229

IUPAC1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine
SMILESFC(F)(F)C1=NCN(CCl)C=C1
InChIInChI=1S/C6H6ClF3N2/c7-3-12-2-1-5(11-4-12)6(8,9)10/h1-2H,3-4H2
InChIKeyFZUVKWZBXDQNGW-UHFFFAOYSA-N
MW198.58 g/mol
LogP1.97
Rot. Bonds1

About 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine

1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine (PubChem CID 141457229) has the molecular formula C6H6ClF3N2 and a molecular weight of 198.58 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine.

Molecular Properties

Compound Name1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine
PubChem CID141457229
Molecular FormulaC6H6ClF3N2
Molecular Weight198.58 g/mol
Exact Mass198.02
IUPAC Name1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine
SMILESFC(F)(F)C1=NCN(CCl)C=C1
InChIInChI=1S/C6H6ClF3N2/c7-3-12-2-1-5(11-4-12)6(8,9)10/h1-2H,3-4H2
InChIKeyFZUVKWZBXDQNGW-UHFFFAOYSA-N
XLogP1.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine?
The IUPAC name of 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine (CID 141457229) is 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine.
What is the SMILES notation for 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine?
The canonical SMILES for 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine is FC(F)(F)C1=NCN(CCl)C=C1.
What is the InChIKey of 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine?
The InChIKey is FZUVKWZBXDQNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2/c7-3-12-2-1-5(11-4-12)6(8,9)10/h1-2H,3-4H2.
What are the key properties of 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine?
1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine has a molecular weight of 198.58 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(trifluoromethyl)-2H-pyrimidine is sourced from PubChem (CID 141457229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).