2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine

C12H17F3N2O — CID 59026288

IUPAC2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)CCCOc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O/c1-11(2,3)6-4-8-18-10-16-7-5-9(17-10)12(13,14)15/h5,7H,4,6,8H2,1-3H3
InChIKeyGUJPBOMYZQMMJV-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.70
Rot. Bonds4

About 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine

2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine (PubChem CID 59026288) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine
PubChem CID59026288
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)CCCOc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O/c1-11(2,3)6-4-8-18-10-16-7-5-9(17-10)12(13,14)15/h5,7H,4,6,8H2,1-3H3
InChIKeyGUJPBOMYZQMMJV-UHFFFAOYSA-N
XLogP3.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine (CID 59026288) is 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine is CC(C)(C)CCCOc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine?
The InChIKey is GUJPBOMYZQMMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-11(2,3)6-4-8-18-10-16-7-5-9(17-10)12(13,14)15/h5,7H,4,6,8H2,1-3H3.
What are the key properties of 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine?
2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine has a molecular weight of 262.27 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentoxy)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 59026288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).