3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde

C11H8F3N3O — CID 169462541

IUPAC3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde
SMILES[N-]=[N+]=NCC=Cc1cc(C=O)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)10-5-8(2-1-3-16-17-15)4-9(6-10)7-18/h1-2,4-7H,3H2
InChIKeyRMUXERQSTVBKGR-UHFFFAOYSA-N
MW255.20 g/mol
LogP3.84
Rot. Bonds4

About 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde

3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde (PubChem CID 169462541) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde
PubChem CID169462541
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde
SMILES[N-]=[N+]=NCC=Cc1cc(C=O)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)10-5-8(2-1-3-16-17-15)4-9(6-10)7-18/h1-2,4-7H,3H2
InChIKeyRMUXERQSTVBKGR-UHFFFAOYSA-N
XLogP3.84
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 53.84
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 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde (CID 169462541) is 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde is [N-]=[N+]=NCC=Cc1cc(C=O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde?
The InChIKey is RMUXERQSTVBKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)10-5-8(2-1-3-16-17-15)4-9(6-10)7-18/h1-2,4-7H,3H2.
What are the key properties of 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde?
3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde has a molecular weight of 255.20 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 169462541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).