1-(3-azidoprop-1-ynyl)-2-fluorobenzene

C9H6FN3 — CID 151883357

IUPAC1-(3-azidoprop-1-ynyl)-2-fluorobenzene
SMILES[N-]=[N+]=NCC#Cc1ccccc1F
InChIInChI=1S/C9H6FN3/c10-9-6-2-1-4-8(9)5-3-7-12-13-11/h1-2,4,6H,7H2
InChIKeySPEJYJYQDWOBTF-UHFFFAOYSA-N
MW175.17 g/mol
LogP2.49
Rot. Bonds1

About 1-(3-azidoprop-1-ynyl)-2-fluorobenzene

1-(3-azidoprop-1-ynyl)-2-fluorobenzene (PubChem CID 151883357) has the molecular formula C9H6FN3 and a molecular weight of 175.17 g/mol. Its IUPAC name is 1-(3-azidoprop-1-ynyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-azidoprop-1-ynyl)-2-fluorobenzene
PubChem CID151883357
Molecular FormulaC9H6FN3
Molecular Weight175.17 g/mol
Exact Mass175.05
IUPAC Name1-(3-azidoprop-1-ynyl)-2-fluorobenzene
SMILES[N-]=[N+]=NCC#Cc1ccccc1F
InChIInChI=1S/C9H6FN3/c10-9-6-2-1-4-8(9)5-3-7-12-13-11/h1-2,4,6H,7H2
InChIKeySPEJYJYQDWOBTF-UHFFFAOYSA-N
XLogP2.49
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 52.49
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidoprop-1-ynyl)-2-fluorobenzene?
The IUPAC name of 1-(3-azidoprop-1-ynyl)-2-fluorobenzene (CID 151883357) is 1-(3-azidoprop-1-ynyl)-2-fluorobenzene.
What is the SMILES notation for 1-(3-azidoprop-1-ynyl)-2-fluorobenzene?
The canonical SMILES for 1-(3-azidoprop-1-ynyl)-2-fluorobenzene is [N-]=[N+]=NCC#Cc1ccccc1F.
What is the InChIKey of 1-(3-azidoprop-1-ynyl)-2-fluorobenzene?
The InChIKey is SPEJYJYQDWOBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3/c10-9-6-2-1-4-8(9)5-3-7-12-13-11/h1-2,4,6H,7H2.
What are the key properties of 1-(3-azidoprop-1-ynyl)-2-fluorobenzene?
1-(3-azidoprop-1-ynyl)-2-fluorobenzene has a molecular weight of 175.17 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidoprop-1-ynyl)-2-fluorobenzene is sourced from PubChem (CID 151883357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).