1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde

C6H5F3N2O — CID 82410243

IUPAC1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde
SMILESCn1cc(C(F)(F)F)nc1C=O
InChIInChI=1S/C6H5F3N2O/c1-11-2-4(6(7,8)9)10-5(11)3-12/h2-3H,1H3
InChIKeyXKQHHUHQLZZEBW-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.25
Rot. Bonds1

About 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde

1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde (PubChem CID 82410243) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde
PubChem CID82410243
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde
SMILESCn1cc(C(F)(F)F)nc1C=O
InChIInChI=1S/C6H5F3N2O/c1-11-2-4(6(7,8)9)10-5(11)3-12/h2-3H,1H3
InChIKeyXKQHHUHQLZZEBW-UHFFFAOYSA-N
XLogP1.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde?
The IUPAC name of 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde (CID 82410243) is 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde is Cn1cc(C(F)(F)F)nc1C=O.
What is the InChIKey of 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde?
The InChIKey is XKQHHUHQLZZEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c1-11-2-4(6(7,8)9)10-5(11)3-12/h2-3H,1H3.
What are the key properties of 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde?
1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde has a molecular weight of 178.11 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)imidazole-2-carbaldehyde is sourced from PubChem (CID 82410243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).