5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline

C10H9F3N4O — CID 169462590

IUPAC5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline
SMILES[N-]=[N+]=NCC=Cc1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)18-9-4-3-7(6-8(9)14)2-1-5-16-17-15/h1-4,6H,5,14H2
InChIKeyBCTNIIRWWWRACD-UHFFFAOYSA-N
MW258.20 g/mol
LogP3.49
Rot. Bonds4

About 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline

5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline (PubChem CID 169462590) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline
PubChem CID169462590
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline
SMILES[N-]=[N+]=NCC=Cc1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)18-9-4-3-7(6-8(9)14)2-1-5-16-17-15/h1-4,6H,5,14H2
InChIKeyBCTNIIRWWWRACD-UHFFFAOYSA-N
XLogP3.49
TPSA84.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline (CID 169462590) is 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline is [N-]=[N+]=NCC=Cc1ccc(OC(F)(F)F)c(N)c1.
What is the InChIKey of 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline?
The InChIKey is BCTNIIRWWWRACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c11-10(12,13)18-9-4-3-7(6-8(9)14)2-1-5-16-17-15/h1-4,6H,5,14H2.
What are the key properties of 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline?
5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline has a molecular weight of 258.20 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 169462590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).