5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene

C8H2F5N3 — CID 155327745

IUPAC5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene
SMILES[N-]=[N+]=NCC1=C(F)C(F)=C=C(F)C(F)=C1F
InChIInChI=1S/C8H2F5N3/c9-4-1-5(10)8(13)7(12)3(6(4)11)2-15-16-14/h2H2
InChIKeyVRLSPXYVAGYRDV-UHFFFAOYSA-N
MW235.11 g/mol
LogP3.99
Rot. Bonds2

About 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene

5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene (PubChem CID 155327745) has the molecular formula C8H2F5N3 and a molecular weight of 235.11 g/mol. Its IUPAC name is 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene
PubChem CID155327745
Molecular FormulaC8H2F5N3
Molecular Weight235.11 g/mol
Exact Mass235.02
IUPAC Name5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene
SMILES[N-]=[N+]=NCC1=C(F)C(F)=C=C(F)C(F)=C1F
InChIInChI=1S/C8H2F5N3/c9-4-1-5(10)8(13)7(12)3(6(4)11)2-15-16-14/h2H2
InChIKeyVRLSPXYVAGYRDV-UHFFFAOYSA-N
XLogP3.99
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 53.99
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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Related Compounds

1-(azidomethyl)-2,3,4,5,6-pentafluorobenzene
CID 6424875
1-(azidomethyl)-4-fluorobenzene
CID 11205864
1-(azidomethyl)-2,3-difluorobenzene
CID 21282623
CID 25242014
CID 25242014
2-(azidomethyl)-1,3,5-trichlorobenzene
CID 151190650
1-(azidomethyl)-3-bromo-5-fluorobenzene
CID 79702529
3-(azidomethyl)-5-fluoropyridine
CID 103845732
2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol
CID 117109212
1-(azidomethyl)-2-bromo-4-fluorobenzene
CID 43307115
3-(azidomethyl)-1H-pyrrole
CID 150253677
1-(azidomethyl)-2-fluoronaphthalene
CID 134162348
2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione
CID 140605602

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene (CID 155327745) is 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene is [N-]=[N+]=NCC1=C(F)C(F)=C=C(F)C(F)=C1F.
What is the InChIKey of 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene?
The InChIKey is VRLSPXYVAGYRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F5N3/c9-4-1-5(10)8(13)7(12)3(6(4)11)2-15-16-14/h2H2.
What are the key properties of 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene?
5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene has a molecular weight of 235.11 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-1,3,4,6,7-pentafluorocyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 155327745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).