1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile

C8H6F3N5 — CID 112594923

IUPAC1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(C(CN)C(F)(F)F)c1C#N
InChIInChI=1S/C8H6F3N5/c9-8(10,11)7(3-14)16-4-15-5(1-12)6(16)2-13/h4,7H,3,14H2
InChIKeyKOJHGSRPHXCARN-UHFFFAOYSA-N
MW229.16 g/mol
LogP0.69
Rot. Bonds2

About 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile

1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile (PubChem CID 112594923) has the molecular formula C8H6F3N5 and a molecular weight of 229.16 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile
PubChem CID112594923
Molecular FormulaC8H6F3N5
Molecular Weight229.16 g/mol
Exact Mass229.06
IUPAC Name1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(C(CN)C(F)(F)F)c1C#N
InChIInChI=1S/C8H6F3N5/c9-8(10,11)7(3-14)16-4-15-5(1-12)6(16)2-13/h4,7H,3,14H2
InChIKeyKOJHGSRPHXCARN-UHFFFAOYSA-N
XLogP0.69
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Ethyl-1H-imidazole-4,5-dicarbonitrile
CID 15721926
1-Methyl-5-(trifluoromethyl)imidazole-4-carbonitrile
CID 164686208
1-(2,2,2-Trifluoroethyl)-1H-imidazole-4,5-dicarbonitrile
CID 11367647
3-(2,2-Difluoroethyl)-5-methylimidazole-4-carbonitrile
CID 58752973
2-Chloro-1-(2,2-difluoroethyl)imidazole-4,5-dicarbonitrile
CID 68003944
1-(2-Fluoroethyl)imidazole-4,5-dicarbonitrile
CID 112595615
2-Methyl-1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
CID 143165200
3-(2-Fluoroethyl)-5-methylimidazole-4-carbonitrile
CID 143165205
CID 160065805
CID 160065805
1-(Trifluoromethyl)imidazole-4,5-dicarbonitrile
CID 160065806
1-Propan-2-yl-4,5-bis(trifluoromethyl)imidazole
CID 166740492
Lithium;hydride;1-(trifluoromethyl)imidazole-4,5-dicarbonitrile
CID 174816416

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile (CID 112594923) is 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(C(CN)C(F)(F)F)c1C#N.
What is the InChIKey of 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile?
The InChIKey is KOJHGSRPHXCARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N5/c9-8(10,11)7(3-14)16-4-15-5(1-12)6(16)2-13/h4,7H,3,14H2.
What are the key properties of 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile?
1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile has a molecular weight of 229.16 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112594923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).