3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine

C7H9F3N2 — CID 166651407

IUPAC3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine
SMILESCN1C=NC(CC(F)(F)F)=CC1
InChIInChI=1S/C7H9F3N2/c1-12-3-2-6(11-5-12)4-7(8,9)10/h2,5H,3-4H2,1H3
InChIKeyQBKDRIWOUXLTRH-UHFFFAOYSA-N
MW178.16 g/mol
LogP1.80
Rot. Bonds1

About 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine

3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine (PubChem CID 166651407) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine.

Molecular Properties

Compound Name3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine
PubChem CID166651407
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine
SMILESCN1C=NC(CC(F)(F)F)=CC1
InChIInChI=1S/C7H9F3N2/c1-12-3-2-6(11-5-12)4-7(8,9)10/h2,5H,3-4H2,1H3
InChIKeyQBKDRIWOUXLTRH-UHFFFAOYSA-N
XLogP1.80
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine?
The IUPAC name of 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine (CID 166651407) is 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine.
What is the SMILES notation for 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine?
The canonical SMILES for 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine is CN1C=NC(CC(F)(F)F)=CC1.
What is the InChIKey of 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine?
The InChIKey is QBKDRIWOUXLTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-12-3-2-6(11-5-12)4-7(8,9)10/h2,5H,3-4H2,1H3.
What are the key properties of 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine?
3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine has a molecular weight of 178.16 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2,2,2-trifluoroethyl)-4H-pyrimidine is sourced from PubChem (CID 166651407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).