1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde

C7H9F3N2O — CID 164914667

IUPAC1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde
SMILESCN1C=C(C=O)N(CC(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O/c1-11-2-6(3-13)12(5-11)4-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyHFCZXWKVPOWVAD-UHFFFAOYSA-N
MW194.16 g/mol
LogP0.79
Rot. Bonds2

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

1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde (PubChem CID 164914667) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde
PubChem CID164914667
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde
SMILESCN1C=C(C=O)N(CC(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O/c1-11-2-6(3-13)12(5-11)4-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyHFCZXWKVPOWVAD-UHFFFAOYSA-N
XLogP0.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-1-methyl-2H-imidazole-4-carbaldehyde
CID 164914683
1,2,3-trimethyl-2H-imidazole-4-carbaldehyde
CID 23026362
2-(dimethylamino)-1,3-dimethyl-2H-imidazole-4-carbaldehyde
CID 87448690
5-Methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde
CID 123468314
(4-formyl-3-methyl-2H-imidazol-1-yl)thallium
CID 163887159

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde (CID 164914667) is 1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde is CN1C=C(C=O)N(CC(F)(F)F)C1.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde?
The InChIKey is HFCZXWKVPOWVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c1-11-2-6(3-13)12(5-11)4-7(8,9)10/h2-3H,4-5H2,1H3.
What are the key properties of 1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde?
1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde has a molecular weight of 194.16 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde is sourced from PubChem (CID 164914667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).