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

C10H10F3N5 — CID 112594938

IUPAC1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile
SMILESCCC(N)C(n1cnc(C#N)c1C#N)C(F)(F)F
InChIInChI=1S/C10H10F3N5/c1-2-6(16)9(10(11,12)13)18-5-17-7(3-14)8(18)4-15/h5-6,9H,2,16H2,1H3
InChIKeyDXULFEYZEZVDJZ-UHFFFAOYSA-N
MW257.22 g/mol
LogP1.47
Rot. Bonds3

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

1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile (PubChem CID 112594938) has the molecular formula C10H10F3N5 and a molecular weight of 257.22 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile
PubChem CID112594938
Molecular FormulaC10H10F3N5
Molecular Weight257.22 g/mol
Exact Mass257.09
IUPAC Name1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile
SMILESCCC(N)C(n1cnc(C#N)c1C#N)C(F)(F)F
InChIInChI=1S/C10H10F3N5/c1-2-6(16)9(10(11,12)13)18-5-17-7(3-14)8(18)4-15/h5-6,9H,2,16H2,1H3
InChIKeyDXULFEYZEZVDJZ-UHFFFAOYSA-N
XLogP1.47
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 51.47
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
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
2-Methyl-1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
CID 143165200
3-(2-Fluoroethyl)-5-methylimidazole-4-carbonitrile
CID 143165205
1-Propan-2-yl-4,5-bis(trifluoromethyl)imidazole
CID 166740492
1-(1,1,2,2,2-Pentafluoroethyl)imidazole-4,5-dicarbonitrile
CID 175221584
1-(1,2,2-Trifluoroethyl)imidazole-4,5-dicarbonitrile
CID 175474596

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile (CID 112594938) is 1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile is CCC(N)C(n1cnc(C#N)c1C#N)C(F)(F)F.
What is the InChIKey of 1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile?
The InChIKey is DXULFEYZEZVDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5/c1-2-6(16)9(10(11,12)13)18-5-17-7(3-14)8(18)4-15/h5-6,9H,2,16H2,1H3.
What are the key properties of 1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile?
1-(3-amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile has a molecular weight of 257.22 g/mol, XLogP of 1.47, 3 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-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112594938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).