1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene

C13H9ClFN3 — CID 174562328

IUPAC1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene
SMILES[N-]=[N+]=NCc1cc(F)cc(-c2ccccc2Cl)c1
InChIInChI=1S/C13H9ClFN3/c14-13-4-2-1-3-12(13)10-5-9(8-17-18-16)6-11(15)7-10/h1-7H,8H2
InChIKeyPKKNNNCWMNAFBW-UHFFFAOYSA-N
MW261.69 g/mol
LogP4.96
Rot. Bonds3

About 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene

1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene (PubChem CID 174562328) has the molecular formula C13H9ClFN3 and a molecular weight of 261.69 g/mol. Its IUPAC name is 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene.

Molecular Properties

Compound Name1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene
PubChem CID174562328
Molecular FormulaC13H9ClFN3
Molecular Weight261.69 g/mol
Exact Mass261.05
IUPAC Name1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene
SMILES[N-]=[N+]=NCc1cc(F)cc(-c2ccccc2Cl)c1
InChIInChI=1S/C13H9ClFN3/c14-13-4-2-1-3-12(13)10-5-9(8-17-18-16)6-11(15)7-10/h1-7H,8H2
InChIKeyPKKNNNCWMNAFBW-UHFFFAOYSA-N
XLogP4.96
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 54.96
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'}

Analyze 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene?
The IUPAC name of 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene (CID 174562328) is 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene.
What is the SMILES notation for 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene?
The canonical SMILES for 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene is [N-]=[N+]=NCc1cc(F)cc(-c2ccccc2Cl)c1.
What is the InChIKey of 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene?
The InChIKey is PKKNNNCWMNAFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3/c14-13-4-2-1-3-12(13)10-5-9(8-17-18-16)6-11(15)7-10/h1-7H,8H2.
What are the key properties of 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene?
1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene has a molecular weight of 261.69 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene is sourced from PubChem (CID 174562328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).