4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine

C11H13ClF3IN2O — CID 103146726

IUPAC4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
SMILESCC(C)c1nc(CCOCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C11H13ClF3IN2O/c1-6(2)9-8(16)10(12)18-7(17-9)3-4-19-5-11(13,14)15/h6H,3-5H2,1-2H3
InChIKeyZEOLVVWENTWKAL-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.98
Rot. Bonds5

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

4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine (PubChem CID 103146726) has the molecular formula C11H13ClF3IN2O and a molecular weight of 408.59 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
PubChem CID103146726
Molecular FormulaC11H13ClF3IN2O
Molecular Weight408.59 g/mol
Exact Mass407.97
IUPAC Name4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
SMILESCC(C)c1nc(CCOCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C11H13ClF3IN2O/c1-6(2)9-8(16)10(12)18-7(17-9)3-4-19-5-11(13,14)15/h6H,3-5H2,1-2H3
InChIKeyZEOLVVWENTWKAL-UHFFFAOYSA-N
XLogP3.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.98
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-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine (CID 103146726) is 4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine is CC(C)c1nc(CCOCC(F)(F)F)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
The InChIKey is ZEOLVVWENTWKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3IN2O/c1-6(2)9-8(16)10(12)18-7(17-9)3-4-19-5-11(13,14)15/h6H,3-5H2,1-2H3.
What are the key properties of 4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine?
4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine has a molecular weight of 408.59 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine is sourced from PubChem (CID 103146726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).