6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene

C7H7F2N3 — CID 150580957

IUPAC6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene
SMILES[N-]=[N+]=NCC1C=CC=CC1(F)F
InChIInChI=1S/C7H7F2N3/c8-7(9)4-2-1-3-6(7)5-11-12-10/h1-4,6H,5H2
InChIKeyINUYBLQHJVDZFH-UHFFFAOYSA-N
MW171.15 g/mol
LogP2.67
Rot. Bonds2

About 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene

6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene (PubChem CID 150580957) has the molecular formula C7H7F2N3 and a molecular weight of 171.15 g/mol. Its IUPAC name is 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene
PubChem CID150580957
Molecular FormulaC7H7F2N3
Molecular Weight171.15 g/mol
Exact Mass171.06
IUPAC Name6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene
SMILES[N-]=[N+]=NCC1C=CC=CC1(F)F
InChIInChI=1S/C7H7F2N3/c8-7(9)4-2-1-3-6(7)5-11-12-10/h1-4,6H,5H2
InChIKeyINUYBLQHJVDZFH-UHFFFAOYSA-N
XLogP2.67
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene?
The IUPAC name of 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene (CID 150580957) is 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene?
The canonical SMILES for 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene is [N-]=[N+]=NCC1C=CC=CC1(F)F.
What is the InChIKey of 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene?
The InChIKey is INUYBLQHJVDZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3/c8-7(9)4-2-1-3-6(7)5-11-12-10/h1-4,6H,5H2.
What are the key properties of 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene?
6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene has a molecular weight of 171.15 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azidomethyl)-5,5-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 150580957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).