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

C9H8F3N5 — CID 112594886

IUPAC1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile
SMILESCC(N)C(n1cnc(C#N)c1C#N)C(F)(F)F
InChIInChI=1S/C9H8F3N5/c1-5(15)8(9(10,11)12)17-4-16-6(2-13)7(17)3-14/h4-5,8H,15H2,1H3
InChIKeyDYQKUDBLILNRHC-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.08
Rot. Bonds2

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

1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile (PubChem CID 112594886) has the molecular formula C9H8F3N5 and a molecular weight of 243.19 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile
PubChem CID112594886
Molecular FormulaC9H8F3N5
Molecular Weight243.19 g/mol
Exact Mass243.07
IUPAC Name1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile
SMILESCC(N)C(n1cnc(C#N)c1C#N)C(F)(F)F
InChIInChI=1S/C9H8F3N5/c1-5(15)8(9(10,11)12)17-4-16-6(2-13)7(17)3-14/h4-5,8H,15H2,1H3
InChIKeyDYQKUDBLILNRHC-UHFFFAOYSA-N
XLogP1.08
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)imidazole
CID 21806710
1-cyano-2-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]guanidine
CID 53818301
3-(2,2-Difluoroethyl)-5-methylimidazole-4-carbonitrile
CID 58752973
1,3-Diethyl-4,5-bis(trifluoromethyl)imidazol-1-ium
CID 87918507
4,5-Bis(trifluoromethyl)-1-methyl-3-ethyl-1H-imidazole-3-ium
CID 87918510
1-(2-Fluoroethyl)imidazole-4,5-dicarbonitrile
CID 112595615
3-(2,2-Difluoroethyl)-5-methylimidazol-4-amine
CID 118309563
5-Methyl-3-(2,2,2-trifluoroethyl)imidazol-4-amine
CID 118319525

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile (CID 112594886) is 1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile is CC(N)C(n1cnc(C#N)c1C#N)C(F)(F)F.
What is the InChIKey of 1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile?
The InChIKey is DYQKUDBLILNRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5/c1-5(15)8(9(10,11)12)17-4-16-6(2-13)7(17)3-14/h4-5,8H,15H2,1H3.
What are the key properties of 1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile?
1-(3-amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile has a molecular weight of 243.19 g/mol, XLogP of 1.08, 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-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112594886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).