4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde

C9H7F3N2O — CID 87892218

IUPAC4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde
SMILES[H]/N=N/C(c1ccc(C=O)cc1)C(F)(F)F
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8(14-13)7-3-1-6(5-15)2-4-7/h1-5,8,13H/b14-13+
InChIKeyKXFBPCWLUHVHLP-BUHFOSPRSA-N
MW216.16 g/mol
LogP3.13
Rot. Bonds3

About 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde

4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde (PubChem CID 87892218) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde.

Molecular Properties

Compound Name4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde
PubChem CID87892218
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde
SMILES[H]/N=N/C(c1ccc(C=O)cc1)C(F)(F)F
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8(14-13)7-3-1-6(5-15)2-4-7/h1-5,8,13H/b14-13+
InChIKeyKXFBPCWLUHVHLP-BUHFOSPRSA-N
XLogP3.13
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde?
The IUPAC name of 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde (CID 87892218) is 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde.
What is the SMILES notation for 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde?
The canonical SMILES for 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde is [H]/N=N/C(c1ccc(C=O)cc1)C(F)(F)F.
What is the InChIKey of 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde?
The InChIKey is KXFBPCWLUHVHLP-BUHFOSPRSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)8(14-13)7-3-1-6(5-15)2-4-7/h1-5,8,13H/b14-13+.
What are the key properties of 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde?
4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde has a molecular weight of 216.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-diazenyl-2,2,2-trifluoroethyl)benzaldehyde is sourced from PubChem (CID 87892218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).