1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde

C6H5F3N2O — CID 22938841

IUPAC1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde
SMILESO=Cc1nccn1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-1-10-5(11)3-12/h1-3H,4H2
InChIKeyHDUFCQPRNLFRPA-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.26
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde

1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde (PubChem CID 22938841) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde
PubChem CID22938841
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde
SMILESO=Cc1nccn1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-1-10-5(11)3-12/h1-3H,4H2
InChIKeyHDUFCQPRNLFRPA-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.26
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

1-methyl-1H-imidazole-2-carboxamide
CID 447041
2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one
CID 12325302
1-Methyl-2-imidazolecarboxaldehyde
CID 139575
[1-(difluoromethyl)-1H-imidazol-2-yl]methanol
CID 7063912
1-ethyl-1H-imidazole-2-carbaldehyde
CID 11062377
4-bromo-1-methyl-1H-imidazole-2-carbaldehyde
CID 12742279
5-Chloro-1-methyl-1H-imidazole-2-carbaldehyde
CID 14092576
1-Propyl-1H-imidazole-2-carbaldehyde
CID 4777660
(1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl)methanol
CID 22938562
1-(2-methylpropyl)-1H-imidazole-2-carbaldehyde
CID 22938609
1-cyclopropyl-1H-imidazole-2-carbaldehyde
CID 22938666
1-(difluoromethyl)-1H-imidazole-2-carbaldehyde
CID 50989406

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde?
The IUPAC name of 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde (CID 22938841) is 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde is O=Cc1nccn1CC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde?
The InChIKey is HDUFCQPRNLFRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-1-10-5(11)3-12/h1-3H,4H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde?
1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde has a molecular weight of 178.11 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)imidazole-2-carbaldehyde is sourced from PubChem (CID 22938841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).