4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine

C9H9ClF3IN2 — CID 66292213

IUPAC4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine
SMILESCC(C)c1nc(CC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C9H9ClF3IN2/c1-4(2)7-6(14)8(10)16-5(15-7)3-9(11,12)13/h4H,3H2,1-2H3
InChIKeyGJHOHMSUOKOZQV-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.96
Rot. Bonds2

About 4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine

4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine (PubChem CID 66292213) has the molecular formula C9H9ClF3IN2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine
PubChem CID66292213
Molecular FormulaC9H9ClF3IN2
Molecular Weight364.54 g/mol
Exact Mass363.95
IUPAC Name4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine
SMILESCC(C)c1nc(CC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C9H9ClF3IN2/c1-4(2)7-6(14)8(10)16-5(15-7)3-9(11,12)13/h4H,3H2,1-2H3
InChIKeyGJHOHMSUOKOZQV-UHFFFAOYSA-N
XLogP3.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.96
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-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine (CID 66292213) is 4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine is CC(C)c1nc(CC(F)(F)F)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine?
The InChIKey is GJHOHMSUOKOZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3IN2/c1-4(2)7-6(14)8(10)16-5(15-7)3-9(11,12)13/h4H,3H2,1-2H3.
What are the key properties of 4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine?
4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine has a molecular weight of 364.54 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidine is sourced from PubChem (CID 66292213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).