1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde

C11H8F3N3O — CID 141490749

IUPAC1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
SMILESNc1cc(-n2cnc(C=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)7-1-8(15)3-10(2-7)17-4-9(5-18)16-6-17/h1-6H,15H2
InChIKeySMAFZVAFNDSJNN-UHFFFAOYSA-N
MW255.20 g/mol
LogP2.29
Rot. Bonds2

About 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde

1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde (PubChem CID 141490749) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
PubChem CID141490749
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
SMILESNc1cc(-n2cnc(C=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)7-1-8(15)3-10(2-7)17-4-9(5-18)16-6-17/h1-6H,15H2
InChIKeySMAFZVAFNDSJNN-UHFFFAOYSA-N
XLogP2.29
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde?
The IUPAC name of 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde (CID 141490749) is 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde?
The canonical SMILES for 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde is Nc1cc(-n2cnc(C=O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde?
The InChIKey is SMAFZVAFNDSJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)7-1-8(15)3-10(2-7)17-4-9(5-18)16-6-17/h1-6H,15H2.
What are the key properties of 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde?
1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde has a molecular weight of 255.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 141490749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).