4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine

C12H15ClF3IN2O — CID 103146720

IUPAC4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
SMILESCC(C)(C)c1nc(CCOCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C12H15ClF3IN2O/c1-11(2,3)9-8(17)10(13)19-7(18-9)4-5-20-6-12(14,15)16/h4-6H2,1-3H3
InChIKeyHLLJXXNPAFBCRJ-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.15
Rot. Bonds4

About 4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine

4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine (PubChem CID 103146720) has the molecular formula C12H15ClF3IN2O and a molecular weight of 422.62 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
PubChem CID103146720
Molecular FormulaC12H15ClF3IN2O
Molecular Weight422.62 g/mol
Exact Mass421.99
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
SMILESCC(C)(C)c1nc(CCOCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C12H15ClF3IN2O/c1-11(2,3)9-8(17)10(13)19-7(18-9)4-5-20-6-12(14,15)16/h4-6H2,1-3H3
InChIKeyHLLJXXNPAFBCRJ-UHFFFAOYSA-N
XLogP4.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine (CID 103146720) is 4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine is CC(C)(C)c1nc(CCOCC(F)(F)F)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
The InChIKey is HLLJXXNPAFBCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3IN2O/c1-11(2,3)9-8(17)10(13)19-7(18-9)4-5-20-6-12(14,15)16/h4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine has a molecular weight of 422.62 g/mol, XLogP of 4.15, 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-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine is sourced from PubChem (CID 103146720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).