4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine

C12H16ClF3N2O — CID 103146674

IUPAC4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H16ClF3N2O/c1-11(2,3)8-6-9(13)18-10(17-8)4-5-19-7-12(14,15)16/h6H,4-5,7H2,1-3H3
InChIKeySBJCUZSMSWGFTO-UHFFFAOYSA-N
MW296.72 g/mol
LogP3.55
Rot. Bonds4

About 4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine

4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine (PubChem CID 103146674) has the molecular formula C12H16ClF3N2O and a molecular weight of 296.72 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
PubChem CID103146674
Molecular FormulaC12H16ClF3N2O
Molecular Weight296.72 g/mol
Exact Mass296.09
IUPAC Name4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H16ClF3N2O/c1-11(2,3)8-6-9(13)18-10(17-8)4-5-19-7-12(14,15)16/h6H,4-5,7H2,1-3H3
InChIKeySBJCUZSMSWGFTO-UHFFFAOYSA-N
XLogP3.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 53.55
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 4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine (CID 103146674) is 4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine is CC(C)(C)c1cc(Cl)nc(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
The InChIKey is SBJCUZSMSWGFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2O/c1-11(2,3)8-6-9(13)18-10(17-8)4-5-19-7-12(14,15)16/h6H,4-5,7H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
4-tert-butyl-6-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine has a molecular weight of 296.72 g/mol, XLogP of 3.55, 4 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-(2,2,2-trifluoroethoxy)ethyl]pyrimidine is sourced from PubChem (CID 103146674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).