1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile

C10H9F3N4O — CID 112595632

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCOCC(F)(F)F)c1C#N
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)6-18-3-1-2-17-7-16-8(4-14)9(17)5-15/h7H,1-3,6H2
InChIKeyHCQPJMKRJNADPX-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.60
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile

1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595632) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile
PubChem CID112595632
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCOCC(F)(F)F)c1C#N
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)6-18-3-1-2-17-7-16-8(4-14)9(17)5-15/h7H,1-3,6H2
InChIKeyHCQPJMKRJNADPX-UHFFFAOYSA-N
XLogP1.60
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile (CID 112595632) is 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(CCCOCC(F)(F)F)c1C#N.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile?
The InChIKey is HCQPJMKRJNADPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c11-10(12,13)6-18-3-1-2-17-7-16-8(4-14)9(17)5-15/h7H,1-3,6H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile?
1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile has a molecular weight of 258.20 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).