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

C9H6F3N3O — CID 151396280

IUPAC4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde
SMILES[N-]=[N+]=NC(c1ccc(C=O)cc1)C(F)(F)F
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)8(14-15-13)7-3-1-6(5-16)2-4-7/h1-5,8H
InChIKeyOVNGRYSWZWSMOY-UHFFFAOYSA-N
MW229.16 g/mol
LogP3.41
Rot. Bonds3

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

4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde (PubChem CID 151396280) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde.

Molecular Properties

Compound Name4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde
PubChem CID151396280
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde
SMILES[N-]=[N+]=NC(c1ccc(C=O)cc1)C(F)(F)F
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)8(14-15-13)7-3-1-6(5-16)2-4-7/h1-5,8H
InChIKeyOVNGRYSWZWSMOY-UHFFFAOYSA-N
XLogP3.41
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde?
The IUPAC name of 4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde (CID 151396280) is 4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde.
What is the SMILES notation for 4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde?
The canonical SMILES for 4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde is [N-]=[N+]=NC(c1ccc(C=O)cc1)C(F)(F)F.
What is the InChIKey of 4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde?
The InChIKey is OVNGRYSWZWSMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)8(14-15-13)7-3-1-6(5-16)2-4-7/h1-5,8H.
What are the key properties of 4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde?
4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde has a molecular weight of 229.16 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azido-2,2,2-trifluoroethyl)benzaldehyde is sourced from PubChem (CID 151396280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).