1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile

C9H7F3N4 — CID 112595677

IUPAC1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCC(F)(F)F)c1C#N
InChIInChI=1S/C9H7F3N4/c10-9(11,12)2-1-3-16-6-15-7(4-13)8(16)5-14/h6H,1-3H2
InChIKeyMTZZFGKOCZEUEE-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.97
Rot. Bonds3

About 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile

1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595677) has the molecular formula C9H7F3N4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile
PubChem CID112595677
Molecular FormulaC9H7F3N4
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCC(F)(F)F)c1C#N
InChIInChI=1S/C9H7F3N4/c10-9(11,12)2-1-3-16-6-15-7(4-13)8(16)5-14/h6H,1-3H2
InChIKeyMTZZFGKOCZEUEE-UHFFFAOYSA-N
XLogP1.97
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile (CID 112595677) is 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(CCCC(F)(F)F)c1C#N.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile?
The InChIKey is MTZZFGKOCZEUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4/c10-9(11,12)2-1-3-16-6-15-7(4-13)8(16)5-14/h6H,1-3H2.
What are the key properties of 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile?
1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile has a molecular weight of 228.18 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).