4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine

C12H15ClF4N2O — CID 103473526

IUPAC4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H15ClF4N2O/c1-11(2,3)7-4-8(13)19-9(18-7)5-20-6-12(16,17)10(14)15/h4,10H,5-6H2,1-3H3
InChIKeyYXTANPUJGVXPOK-UHFFFAOYSA-N
MW314.71 g/mol
LogP3.84
Rot. Bonds5

About 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine

4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine (PubChem CID 103473526) has the molecular formula C12H15ClF4N2O and a molecular weight of 314.71 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
PubChem CID103473526
Molecular FormulaC12H15ClF4N2O
Molecular Weight314.71 g/mol
Exact Mass314.08
IUPAC Name4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H15ClF4N2O/c1-11(2,3)7-4-8(13)19-9(18-7)5-20-6-12(16,17)10(14)15/h4,10H,5-6H2,1-3H3
InChIKeyYXTANPUJGVXPOK-UHFFFAOYSA-N
XLogP3.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.71
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine (CID 103473526) is 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine is CC(C)(C)c1cc(Cl)nc(COCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The InChIKey is YXTANPUJGVXPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF4N2O/c1-11(2,3)7-4-8(13)19-9(18-7)5-20-6-12(16,17)10(14)15/h4,10H,5-6H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine has a molecular weight of 314.71 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine is sourced from PubChem (CID 103473526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).