4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine

C6H6F4N2 — CID 151123610

IUPAC4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine
SMILESCC1(F)C=CNC(C(F)(F)F)=N1
InChIInChI=1S/C6H6F4N2/c1-5(7)2-3-11-4(12-5)6(8,9)10/h2-3H,1H3,(H,11,12)
InChIKeyMSSFOZIGSZNROE-UHFFFAOYSA-N
MW182.12 g/mol
LogP1.75
Rot. Bonds

About 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine

4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine (PubChem CID 151123610) has the molecular formula C6H6F4N2 and a molecular weight of 182.12 g/mol. Its IUPAC name is 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine.

Molecular Properties

Compound Name4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine
PubChem CID151123610
Molecular FormulaC6H6F4N2
Molecular Weight182.12 g/mol
Exact Mass182.05
IUPAC Name4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine
SMILESCC1(F)C=CNC(C(F)(F)F)=N1
InChIInChI=1S/C6H6F4N2/c1-5(7)2-3-11-4(12-5)6(8,9)10/h2-3H,1H3,(H,11,12)
InChIKeyMSSFOZIGSZNROE-UHFFFAOYSA-N
XLogP1.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.12
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine?
The IUPAC name of 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine (CID 151123610) is 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine.
What is the SMILES notation for 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine?
The canonical SMILES for 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine is CC1(F)C=CNC(C(F)(F)F)=N1.
What is the InChIKey of 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine?
The InChIKey is MSSFOZIGSZNROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4N2/c1-5(7)2-3-11-4(12-5)6(8,9)10/h2-3H,1H3,(H,11,12).
What are the key properties of 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine?
4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine has a molecular weight of 182.12 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyl-2-(trifluoromethyl)-1H-pyrimidine is sourced from PubChem (CID 151123610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).