2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde

C17H18ClF3N2O — CID 19936758

IUPAC2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde
SMILESCCCCc1nc(CC(F)(F)F)c(C=O)n1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClF3N2O/c1-2-3-8-16-22-14(9-17(19,20)21)15(11-24)23(16)10-12-6-4-5-7-13(12)18/h4-7,11H,2-3,8-10H2,1H3
InChIKeyQCCFMALKMQHFPS-UHFFFAOYSA-N
MW358.79 g/mol
LogP4.84
Rot. Bonds7

About 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde

2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde (PubChem CID 19936758) has the molecular formula C17H18ClF3N2O and a molecular weight of 358.79 g/mol. Its IUPAC name is 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde
PubChem CID19936758
Molecular FormulaC17H18ClF3N2O
Molecular Weight358.79 g/mol
Exact Mass358.11
IUPAC Name2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde
SMILESCCCCc1nc(CC(F)(F)F)c(C=O)n1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClF3N2O/c1-2-3-8-16-22-14(9-17(19,20)21)15(11-24)23(16)10-12-6-4-5-7-13(12)18/h4-7,11H,2-3,8-10H2,1H3
InChIKeyQCCFMALKMQHFPS-UHFFFAOYSA-N
XLogP4.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 54.84
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 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde (CID 19936758) is 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde is CCCCc1nc(CC(F)(F)F)c(C=O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde?
The InChIKey is QCCFMALKMQHFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O/c1-2-3-8-16-22-14(9-17(19,20)21)15(11-24)23(16)10-12-6-4-5-7-13(12)18/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde?
2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde has a molecular weight of 358.79 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(2-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 19936758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).