2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine

C17H19F3N2O — CID 157357381

IUPAC2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(Oc2ccc(C(C)(C)C)cc2C)n1
InChIInChI=1S/C17H19F3N2O/c1-10-8-12(16(3,4)5)6-7-13(10)23-15-21-11(2)9-14(22-15)17(18,19)20/h6-9H,1-5H3
InChIKeyBIGBMOHCFXBVCM-UHFFFAOYSA-N
MW324.35 g/mol
LogP5.20
Rot. Bonds2

About 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine

2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine (PubChem CID 157357381) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine
PubChem CID157357381
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(Oc2ccc(C(C)(C)C)cc2C)n1
InChIInChI=1S/C17H19F3N2O/c1-10-8-12(16(3,4)5)6-7-13(10)23-15-21-11(2)9-14(22-15)17(18,19)20/h6-9H,1-5H3
InChIKeyBIGBMOHCFXBVCM-UHFFFAOYSA-N
XLogP5.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.35
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine (CID 157357381) is 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine is Cc1cc(C(F)(F)F)nc(Oc2ccc(C(C)(C)C)cc2C)n1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is BIGBMOHCFXBVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c1-10-8-12(16(3,4)5)6-7-13(10)23-15-21-11(2)9-14(22-15)17(18,19)20/h6-9H,1-5H3.
What are the key properties of 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine?
2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 324.35 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenoxy)-4-methyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 157357381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).