15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene

C12H18F2N3+ — CID 58070776

IUPAC15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene
SMILESFC1(F)CCCCCc2nn3[n+](c21)CCCC3
InChIInChI=1S/C12H18F2N3/c13-12(14)7-3-1-2-6-10-11(12)16-8-4-5-9-17(16)15-10/h1-9H2/q+1
InChIKeyKRZOXCJNRFKSTH-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.17
Rot. Bonds

About 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene

15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene (PubChem CID 58070776) has the molecular formula C12H18F2N3+ and a molecular weight of 242.29 g/mol. Its IUPAC name is 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene.

Molecular Properties

Compound Name15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene
PubChem CID58070776
Molecular FormulaC12H18F2N3+
Molecular Weight242.29 g/mol
Exact Mass242.15
IUPAC Name15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene
SMILESFC1(F)CCCCCc2nn3[n+](c21)CCCC3
InChIInChI=1S/C12H18F2N3/c13-12(14)7-3-1-2-6-10-11(12)16-8-4-5-9-17(16)15-10/h1-9H2/q+1
InChIKeyKRZOXCJNRFKSTH-UHFFFAOYSA-N
XLogP2.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

14,14-Difluoro-6,7-diaza-2-azoniatricyclo[6.6.0.02,6]tetradeca-1,7-diene
CID 58070784
16,16-Difluoro-8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene
CID 58070788
4-Butyl-1-ethyl-5-(trifluoromethyl)triazole
CID 69382211
5-Butyl-1-ethyl-4-(trifluoromethyl)triazole
CID 69382246
5-Butyl-1-propyl-4-(trifluoromethyl)triazole
CID 69382550
1-Hexyl-4-propyl-5-(trifluoromethyl)triazole
CID 69383019
4-Butyl-1-propyl-5-(trifluoromethyl)triazole
CID 69383022
1-Hexyl-5-propyl-4-(trifluoromethyl)triazole
CID 69383165
4-Butyl-1-hexyl-5-(trifluoromethyl)triazole
CID 69383181
4-Butyl-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 69385206
1-Butyl-4-propyl-5-(trifluoromethyl)triazole
CID 69385450
5-Butyl-1-hexyl-4-(trifluoromethyl)triazole
CID 69385725

Frequently Asked Questions

What is the IUPAC name of 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene?
The IUPAC name of 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene (CID 58070776) is 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene.
What is the SMILES notation for 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene?
The canonical SMILES for 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene is FC1(F)CCCCCc2nn3[n+](c21)CCCC3.
What is the InChIKey of 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene?
The InChIKey is KRZOXCJNRFKSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N3/c13-12(14)7-3-1-2-6-10-11(12)16-8-4-5-9-17(16)15-10/h1-9H2/q+1.
What are the key properties of 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene?
15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene has a molecular weight of 242.29 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene is sourced from PubChem (CID 58070776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).