1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile

C5H5F2N3 — CID 173378810

IUPAC1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile
SMILESN#CC1CN(C(F)F)C=N1
InChIInChI=1S/C5H5F2N3/c6-5(7)10-2-4(1-8)9-3-10/h3-5H,2H2
InChIKeyJMEJILAEXGJFTM-UHFFFAOYSA-N
MW145.11 g/mol
LogP0.45
Rot. Bonds1

About 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile

1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile (PubChem CID 173378810) has the molecular formula C5H5F2N3 and a molecular weight of 145.11 g/mol. Its IUPAC name is 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile
PubChem CID173378810
Molecular FormulaC5H5F2N3
Molecular Weight145.11 g/mol
Exact Mass145.05
IUPAC Name1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile
SMILESN#CC1CN(C(F)F)C=N1
InChIInChI=1S/C5H5F2N3/c6-5(7)10-2-4(1-8)9-3-10/h3-5H,2H2
InChIKeyJMEJILAEXGJFTM-UHFFFAOYSA-N
XLogP0.45
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile?
The IUPAC name of 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile (CID 173378810) is 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile.
What is the SMILES notation for 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile?
The canonical SMILES for 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile is N#CC1CN(C(F)F)C=N1.
What is the InChIKey of 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile?
The InChIKey is JMEJILAEXGJFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3/c6-5(7)10-2-4(1-8)9-3-10/h3-5H,2H2.
What are the key properties of 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile?
1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile has a molecular weight of 145.11 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4,5-dihydroimidazole-4-carbonitrile is sourced from PubChem (CID 173378810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).