3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde

C6H8F2N2O — CID 164914683

IUPAC3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde
SMILESCN1C=C(C=O)N(C(F)F)C1
InChIInChI=1S/C6H8F2N2O/c1-9-2-5(3-11)10(4-9)6(7)8/h2-3,6H,4H2,1H3
InChIKeyKFZXFZLXKZKNGB-UHFFFAOYSA-N
MW162.14 g/mol
LogP0.45
Rot. Bonds2

About 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde

3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde (PubChem CID 164914683) has the molecular formula C6H8F2N2O and a molecular weight of 162.14 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde
PubChem CID164914683
Molecular FormulaC6H8F2N2O
Molecular Weight162.14 g/mol
Exact Mass162.06
IUPAC Name3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde
SMILESCN1C=C(C=O)N(C(F)F)C1
InChIInChI=1S/C6H8F2N2O/c1-9-2-5(3-11)10(4-9)6(7)8/h2-3,6H,4H2,1H3
InChIKeyKFZXFZLXKZKNGB-UHFFFAOYSA-N
XLogP0.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde
CID 164914667
4-Formyl-1,3-dimethyl-1,3(2H)-dihydroimidazole-2-thione
CID 593497
1,2,3-trimethyl-2H-imidazole-4-carbaldehyde
CID 23026362
2-(dimethylamino)-1,3-dimethyl-2H-imidazole-4-carbaldehyde
CID 87448690
1,3-Dimethyl-2-(sulfanylidenemethylidene)imidazole-4-carbaldehyde
CID 142201674
3-Methyl-1,2-dihydroimidazole-4-carbaldehyde
CID 143200931
(4-formyl-3-methyl-2H-imidazol-1-yl)thallium
CID 163887159
1,3-Dimethyl-2-oxo-2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 83681681

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde (CID 164914683) is 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde is CN1C=C(C=O)N(C(F)F)C1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde?
The InChIKey is KFZXFZLXKZKNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2O/c1-9-2-5(3-11)10(4-9)6(7)8/h2-3,6H,4H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde?
3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde has a molecular weight of 162.14 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde is sourced from PubChem (CID 164914683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).