1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile

C8H4BrF3N4 — CID 112595053

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(Br)C(F)(F)F)c1C#N
InChIInChI=1S/C8H4BrF3N4/c9-7(8(10,11)12)3-16-4-15-5(1-13)6(16)2-14/h4,7H,3H2
InChIKeyBEZKIUGYMPBBNI-UHFFFAOYSA-N
MW293.05 g/mol
LogP1.95
Rot. Bonds2

About 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile

1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595053) has the molecular formula C8H4BrF3N4 and a molecular weight of 293.05 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile
PubChem CID112595053
Molecular FormulaC8H4BrF3N4
Molecular Weight293.05 g/mol
Exact Mass291.96
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(Br)C(F)(F)F)c1C#N
InChIInChI=1S/C8H4BrF3N4/c9-7(8(10,11)12)3-16-4-15-5(1-13)6(16)2-14/h4,7H,3H2
InChIKeyBEZKIUGYMPBBNI-UHFFFAOYSA-N
XLogP1.95
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.05
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-Bromoethoxymethyl)imidazole-4,5-dicarbonitrile
CID 3006671
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
Lithium;hydride;1-(trifluoromethyl)imidazole-4,5-dicarbonitrile
CID 174816416

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile (CID 112595053) is 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC(Br)C(F)(F)F)c1C#N.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile?
The InChIKey is BEZKIUGYMPBBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N4/c9-7(8(10,11)12)3-16-4-15-5(1-13)6(16)2-14/h4,7H,3H2.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile?
1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile has a molecular weight of 293.05 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).