4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene

C9H5ClFN3 — CID 151019275

IUPAC4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene
SMILES[N-]=[N+]=NCC#Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H5ClFN3/c10-8-6-7(3-4-9(8)11)2-1-5-13-14-12/h3-4,6H,5H2
InChIKeyLXSRZWILOROVAB-UHFFFAOYSA-N
MW209.61 g/mol
LogP3.14
Rot. Bonds1

About 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene

4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene (PubChem CID 151019275) has the molecular formula C9H5ClFN3 and a molecular weight of 209.61 g/mol. Its IUPAC name is 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene
PubChem CID151019275
Molecular FormulaC9H5ClFN3
Molecular Weight209.61 g/mol
Exact Mass209.02
IUPAC Name4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene
SMILES[N-]=[N+]=NCC#Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H5ClFN3/c10-8-6-7(3-4-9(8)11)2-1-5-13-14-12/h3-4,6H,5H2
InChIKeyLXSRZWILOROVAB-UHFFFAOYSA-N
XLogP3.14
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.61
LogP ≤ 53.14
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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Related Compounds

4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene
CID 61396929
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3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
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Frequently Asked Questions

What is the IUPAC name of 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene?
The IUPAC name of 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene (CID 151019275) is 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene is [N-]=[N+]=NCC#Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene?
The InChIKey is LXSRZWILOROVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3/c10-8-6-7(3-4-9(8)11)2-1-5-13-14-12/h3-4,6H,5H2.
What are the key properties of 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene?
4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene has a molecular weight of 209.61 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidoprop-1-ynyl)-2-chloro-1-fluorobenzene is sourced from PubChem (CID 151019275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).