2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole

C8H12F2N2 — CID 130015971

IUPAC2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole
SMILESC=CCC(F)(F)C1=NCC(C)N1
InChIInChI=1S/C8H12F2N2/c1-3-4-8(9,10)7-11-5-6(2)12-7/h3,6H,1,4-5H2,2H3,(H,11,12)
InChIKeyXFJDBQAUCJZXMU-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.59
Rot. Bonds3

About 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole

2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole (PubChem CID 130015971) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole
PubChem CID130015971
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole
SMILESC=CCC(F)(F)C1=NCC(C)N1
InChIInChI=1S/C8H12F2N2/c1-3-4-8(9,10)7-11-5-6(2)12-7/h3,6H,1,4-5H2,2H3,(H,11,12)
InChIKeyXFJDBQAUCJZXMU-UHFFFAOYSA-N
XLogP1.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole (CID 130015971) is 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole is C=CCC(F)(F)C1=NCC(C)N1.
What is the InChIKey of 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole?
The InChIKey is XFJDBQAUCJZXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2/c1-3-4-8(9,10)7-11-5-6(2)12-7/h3,6H,1,4-5H2,2H3,(H,11,12).
What are the key properties of 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole?
2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole has a molecular weight of 174.19 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluorobut-3-enyl)-5-methyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 130015971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).