1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile

C7H3F3N4 — CID 175474596

IUPAC1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(C(F)C(F)F)c1C#N
InChIInChI=1S/C7H3F3N4/c8-6(9)7(10)14-3-13-4(1-11)5(14)2-12/h3,6-7H
InChIKeyBBCFFUBFTCTYLK-UHFFFAOYSA-N
MW200.12 g/mol
LogP1.36
Rot. Bonds2

About 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile

1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile (PubChem CID 175474596) has the molecular formula C7H3F3N4 and a molecular weight of 200.12 g/mol. Its IUPAC name is 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
PubChem CID175474596
Molecular FormulaC7H3F3N4
Molecular Weight200.12 g/mol
Exact Mass200.03
IUPAC Name1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(C(F)C(F)F)c1C#N
InChIInChI=1S/C7H3F3N4/c8-6(9)7(10)14-3-13-4(1-11)5(14)2-12/h3,6-7H
InChIKeyBBCFFUBFTCTYLK-UHFFFAOYSA-N
XLogP1.36
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.12
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-1H-imidazole-4,5-dicarbonitrile
CID 583268
2-Fluoro-1-methylimidazole-4,5-dicarbonitrile
CID 10773133
1-Ethyl-1H-imidazole-4,5-dicarbonitrile
CID 15721926
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
1,5-Dimethyl-4-(trifluoromethyl)-1H-imidazole
CID 45088819
3-(2,2-Difluoroethyl)-5-methylimidazole-4-carbonitrile
CID 58752973
2-Chloro-1-(2,2-difluoroethyl)imidazole-4,5-dicarbonitrile
CID 68003944

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile (CID 175474596) is 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(C(F)C(F)F)c1C#N.
What is the InChIKey of 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is BBCFFUBFTCTYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N4/c8-6(9)7(10)14-3-13-4(1-11)5(14)2-12/h3,6-7H.
What are the key properties of 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile?
1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 200.12 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 175474596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).