5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene

C8H6F3N3 — CID 141360910

IUPAC5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=NC=C1C=CC=CC1C(F)(F)F
InChIInChI=1S/C8H6F3N3/c9-8(10,11)7-4-2-1-3-6(7)5-13-14-12/h1-5,7H
InChIKeyLAFYYGXAGBKCML-UHFFFAOYSA-N
MW201.15 g/mol
LogP3.49
Rot. Bonds1

About 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene

5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 141360910) has the molecular formula C8H6F3N3 and a molecular weight of 201.15 g/mol. Its IUPAC name is 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID141360910
Molecular FormulaC8H6F3N3
Molecular Weight201.15 g/mol
Exact Mass201.05
IUPAC Name5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=NC=C1C=CC=CC1C(F)(F)F
InChIInChI=1S/C8H6F3N3/c9-8(10,11)7-4-2-1-3-6(7)5-13-14-12/h1-5,7H
InChIKeyLAFYYGXAGBKCML-UHFFFAOYSA-N
XLogP3.49
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 53.49
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'}

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Related Compounds

6-(Azidomethyl)-1,5-difluorocyclohexa-1,3-diene
CID 89084216
5-(Azidomethylidene)-2-fluorocyclohexa-1,3-diene
CID 141360897
5-(Azidomethylidene)-1-fluorocyclohexa-1,3-diene
CID 141360913
5-(Azidomethylidene)-6-fluorocyclohexa-1,3-diene
CID 141360915
6-(Azidomethyl)-5,5-difluorocyclohexa-1,3-diene
CID 150580957
5-(Azidomethylidene)-6-methylcyclohexa-1,3-diene
CID 141360900

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 141360910) is 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene is [N-]=[N+]=NC=C1C=CC=CC1C(F)(F)F.
What is the InChIKey of 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is LAFYYGXAGBKCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3/c9-8(10,11)7-4-2-1-3-6(7)5-13-14-12/h1-5,7H.
What are the key properties of 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene?
5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 201.15 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethylidene)-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 141360910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).