4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine

C10H11ClF3IN2 — CID 66292573

IUPAC4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine
SMILESCC(C)(C)c1nc(CC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C10H11ClF3IN2/c1-9(2,3)7-6(15)8(11)17-5(16-7)4-10(12,13)14/h4H2,1-3H3
InChIKeyPDLUVBPHODLWDT-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.14
Rot. Bonds1

About 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine

4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine (PubChem CID 66292573) has the molecular formula C10H11ClF3IN2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine
PubChem CID66292573
Molecular FormulaC10H11ClF3IN2
Molecular Weight378.56 g/mol
Exact Mass377.96
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine
SMILESCC(C)(C)c1nc(CC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C10H11ClF3IN2/c1-9(2,3)7-6(15)8(11)17-5(16-7)4-10(12,13)14/h4H2,1-3H3
InChIKeyPDLUVBPHODLWDT-UHFFFAOYSA-N
XLogP4.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-trifluoroethyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine (CID 66292573) is 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine is CC(C)(C)c1nc(CC(F)(F)F)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine?
The InChIKey is PDLUVBPHODLWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3IN2/c1-9(2,3)7-6(15)8(11)17-5(16-7)4-10(12,13)14/h4H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine has a molecular weight of 378.56 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine is sourced from PubChem (CID 66292573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).