4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline

C10H8F4N4 — CID 169462574

IUPAC4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline
SMILES[N-]=[N+]=NCC=Cc1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C10H8F4N4/c11-8-4-6(2-1-3-17-18-16)7(5-9(8)15)10(12,13)14/h1-2,4-5H,3,15H2
InChIKeyQJZAHOPOOQQMNT-UHFFFAOYSA-N
MW260.19 g/mol
LogP3.75
Rot. Bonds3

About 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline

4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline (PubChem CID 169462574) has the molecular formula C10H8F4N4 and a molecular weight of 260.19 g/mol. Its IUPAC name is 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline
PubChem CID169462574
Molecular FormulaC10H8F4N4
Molecular Weight260.19 g/mol
Exact Mass260.07
IUPAC Name4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline
SMILES[N-]=[N+]=NCC=Cc1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C10H8F4N4/c11-8-4-6(2-1-3-17-18-16)7(5-9(8)15)10(12,13)14/h1-2,4-5H,3,15H2
InChIKeyQJZAHOPOOQQMNT-UHFFFAOYSA-N
XLogP3.75
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline?
The IUPAC name of 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline (CID 169462574) is 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline is [N-]=[N+]=NCC=Cc1cc(F)c(N)cc1C(F)(F)F.
What is the InChIKey of 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline?
The InChIKey is QJZAHOPOOQQMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N4/c11-8-4-6(2-1-3-17-18-16)7(5-9(8)15)10(12,13)14/h1-2,4-5H,3,15H2.
What are the key properties of 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline?
4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline has a molecular weight of 260.19 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 169462574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).