1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile

C8H5F3N4 — CID 103368174

IUPAC1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile
SMILESN#Cc1nccn1CC(C#N)C(F)(F)F
InChIInChI=1S/C8H5F3N4/c9-8(10,11)6(3-12)5-15-2-1-14-7(15)4-13/h1-2,6H,5H2
InChIKeyMEHHFUBZWSLMJD-UHFFFAOYSA-N
MW214.15 g/mol
LogP1.46
Rot. Bonds2

About 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile

1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile (PubChem CID 103368174) has the molecular formula C8H5F3N4 and a molecular weight of 214.15 g/mol. Its IUPAC name is 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile
PubChem CID103368174
Molecular FormulaC8H5F3N4
Molecular Weight214.15 g/mol
Exact Mass214.05
IUPAC Name1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile
SMILESN#Cc1nccn1CC(C#N)C(F)(F)F
InChIInChI=1S/C8H5F3N4/c9-8(10,11)6(3-12)5-15-2-1-14-7(15)4-13/h1-2,6H,5H2
InChIKeyMEHHFUBZWSLMJD-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylbutyl)imidazole-2-carbonitrile
CID 79002203
1-(2-cyclobutylpropyl)imidazole-2-carbonitrile
CID 130804296
3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propanenitrile
CID 103368158
2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368065
1-(2-tert-butylsulfonylethyl)imidazole-2-carbonitrile
CID 103849677
1-[2-(2-oxo-1-pyridinyl)ethyl]imidazole-2-carbonitrile
CID 82908033
1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile
CID 114192613
1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile
CID 130633053
2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368111
2-methyl-3-(2-phenylimidazol-1-yl)propanenitrile
CID 55139509
2-(2-cyanoimidazol-1-yl)-2-fluoroacetic acid
CID 81298042
2-[2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]acetonitrile
CID 82561680

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile?
The IUPAC name of 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile (CID 103368174) is 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile.
What is the SMILES notation for 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile?
The canonical SMILES for 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile is N#Cc1nccn1CC(C#N)C(F)(F)F.
What is the InChIKey of 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile?
The InChIKey is MEHHFUBZWSLMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4/c9-8(10,11)6(3-12)5-15-2-1-14-7(15)4-13/h1-2,6H,5H2.
What are the key properties of 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile?
1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile has a molecular weight of 214.15 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3,3,3-trifluoropropyl)imidazole-2-carbonitrile is sourced from PubChem (CID 103368174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).