1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile

C8H5F3N4 — CID 112595570

IUPAC1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCC(F)(F)F)c1C#N
InChIInChI=1S/C8H5F3N4/c9-8(10,11)1-2-15-5-14-6(3-12)7(15)4-13/h5H,1-2H2
InChIKeyHPEQUHHTDFRSNJ-UHFFFAOYSA-N
MW214.15 g/mol
LogP1.58
Rot. Bonds2

About 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile

1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595570) has the molecular formula C8H5F3N4 and a molecular weight of 214.15 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile
PubChem CID112595570
Molecular FormulaC8H5F3N4
Molecular Weight214.15 g/mol
Exact Mass214.05
IUPAC Name1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCC(F)(F)F)c1C#N
InChIInChI=1S/C8H5F3N4/c9-8(10,11)1-2-15-5-14-6(3-12)7(15)4-13/h5H,1-2H2
InChIKeyHPEQUHHTDFRSNJ-UHFFFAOYSA-N
XLogP1.58
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-1H-imidazole-4,5-dicarbonitrile
CID 583268
2-Fluoro-1-methylimidazole-4,5-dicarbonitrile
CID 10773133
N-(5-cyano-1-methyl-1H-imidazol-4-yl)-N-methylcyanamide
CID 146682601
1-Ethyl-1H-imidazole-4,5-dicarbonitrile
CID 15721926
(Z)-N'-(5-cyano-1-methyl-1H-imidazol-4-yl)-N,N-dimethylmethanimidamide
CID 10352234
(E)-N'-(5-cyano-1-methyl-1H-imidazol-4-yl)-N,N-dimethylethanimidamide
CID 145913165
2-(Difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile
CID 138985010
1-Methyl-5-(trifluoromethyl)imidazole-4-carbonitrile
CID 164686208
1-(2,2,2-Trifluoroethyl)-1H-imidazole-4,5-dicarbonitrile
CID 11367647
1,4-Dimethyl-5-(trifluoromethyl)imidazole
CID 20719661
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)imidazole
CID 21806710
6-(trifluoromethyl)-5H-pyrrolo[1,2-a]imidazole-2,3,7-tricarbonitrile
CID 23063976

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile (CID 112595570) is 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(CCC(F)(F)F)c1C#N.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile?
The InChIKey is HPEQUHHTDFRSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4/c9-8(10,11)1-2-15-5-14-6(3-12)7(15)4-13/h5H,1-2H2.
What are the key properties of 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile?
1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile has a molecular weight of 214.15 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).