1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile

C6F3IN4 — CID 146510312

IUPAC1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(C(F)(F)F)n(I)c1C#N
InChIInChI=1S/C6F3IN4/c7-6(8,9)5-13-3(1-11)4(2-12)14(5)10
InChIKeyHVPMJEKQAZFDNF-UHFFFAOYSA-N
MW311.99 g/mol
LogP1.84
Rot. Bonds

About 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile

1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile (PubChem CID 146510312) has the molecular formula C6F3IN4 and a molecular weight of 311.99 g/mol. Its IUPAC name is 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile
PubChem CID146510312
Molecular FormulaC6F3IN4
Molecular Weight311.99 g/mol
Exact Mass311.91
IUPAC Name1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(C(F)(F)F)n(I)c1C#N
InChIInChI=1S/C6F3IN4/c7-6(8,9)5-13-3(1-11)4(2-12)14(5)10
InChIKeyHVPMJEKQAZFDNF-UHFFFAOYSA-N
XLogP1.84
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.99
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile (CID 146510312) is 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile is N#Cc1nc(C(F)(F)F)n(I)c1C#N.
What is the InChIKey of 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is HVPMJEKQAZFDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F3IN4/c7-6(8,9)5-13-3(1-11)4(2-12)14(5)10.
What are the key properties of 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile?
1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 311.99 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 146510312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).