2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine

C6H6ClF3N2 — CID 141362596

IUPAC2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine
SMILESCN1C=C(C(F)(F)F)C=NC1Cl
InChIInChI=1S/C6H6ClF3N2/c1-12-3-4(6(8,9)10)2-11-5(12)7/h2-3,5H,1H3
InChIKeyKDZRGJJQJVITKZ-UHFFFAOYSA-N
MW198.58 g/mol
LogP1.97
Rot. Bonds

About 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine

2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine (PubChem CID 141362596) has the molecular formula C6H6ClF3N2 and a molecular weight of 198.58 g/mol. Its IUPAC name is 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine.

Molecular Properties

Compound Name2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine
PubChem CID141362596
Molecular FormulaC6H6ClF3N2
Molecular Weight198.58 g/mol
Exact Mass198.02
IUPAC Name2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine
SMILESCN1C=C(C(F)(F)F)C=NC1Cl
InChIInChI=1S/C6H6ClF3N2/c1-12-3-4(6(8,9)10)2-11-5(12)7/h2-3,5H,1H3
InChIKeyKDZRGJJQJVITKZ-UHFFFAOYSA-N
XLogP1.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine?
The IUPAC name of 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine (CID 141362596) is 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine.
What is the SMILES notation for 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine?
The canonical SMILES for 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine is CN1C=C(C(F)(F)F)C=NC1Cl.
What is the InChIKey of 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine?
The InChIKey is KDZRGJJQJVITKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2/c1-12-3-4(6(8,9)10)2-11-5(12)7/h2-3,5H,1H3.
What are the key properties of 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine?
2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine has a molecular weight of 198.58 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-5-(trifluoromethyl)-2H-pyrimidine is sourced from PubChem (CID 141362596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).