1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene

C10H7F4N3 — CID 169462199

IUPAC1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCC=Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H7F4N3/c11-8-4-3-7(2-1-5-16-17-15)9(6-8)10(12,13)14/h1-4,6H,5H2
InChIKeySTCCJMWLMQDSEG-UHFFFAOYSA-N
MW245.18 g/mol
LogP4.17
Rot. Bonds3

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

1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene (PubChem CID 169462199) has the molecular formula C10H7F4N3 and a molecular weight of 245.18 g/mol. Its IUPAC name is 1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene
PubChem CID169462199
Molecular FormulaC10H7F4N3
Molecular Weight245.18 g/mol
Exact Mass245.06
IUPAC Name1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCC=Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H7F4N3/c11-8-4-3-7(2-1-5-16-17-15)9(6-8)10(12,13)14/h1-4,6H,5H2
InChIKeySTCCJMWLMQDSEG-UHFFFAOYSA-N
XLogP4.17
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene (CID 169462199) is 1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene is [N-]=[N+]=NCC=Cc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is STCCJMWLMQDSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3/c11-8-4-3-7(2-1-5-16-17-15)9(6-8)10(12,13)14/h1-4,6H,5H2.
What are the key properties of 1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene?
1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 245.18 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 169462199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).