[bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium

C8H17F4N3+2 — CID 87548454

IUPAC[bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(N(F)F)=[N+](CCF)CCF
InChIInChI=1S/C8H17F4N3/c1-15(2,3)8(14(11)12)13(6-4-9)7-5-10/h4-7H2,1-3H3/q+2
InChIKeyJNMFIAGVESXDNB-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.07
Rot. Bonds4

About [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium

[bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium (PubChem CID 87548454) has the molecular formula C8H17F4N3+2 and a molecular weight of 231.24 g/mol. Its IUPAC name is [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium.

Molecular Properties

Compound Name[bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium
PubChem CID87548454
Molecular FormulaC8H17F4N3+2
Molecular Weight231.24 g/mol
Exact Mass231.13
IUPAC Name[bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(N(F)F)=[N+](CCF)CCF
InChIInChI=1S/C8H17F4N3/c1-15(2,3)8(14(11)12)13(6-4-9)7-5-10/h4-7H2,1-3H3/q+2
InChIKeyJNMFIAGVESXDNB-UHFFFAOYSA-N
XLogP1.07
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium?
The IUPAC name of [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium (CID 87548454) is [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium.
What is the SMILES notation for [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium?
The canonical SMILES for [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium is C[N+](C)(C)C(N(F)F)=[N+](CCF)CCF.
What is the InChIKey of [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium?
The InChIKey is JNMFIAGVESXDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F4N3/c1-15(2,3)8(14(11)12)13(6-4-9)7-5-10/h4-7H2,1-3H3/q+2.
What are the key properties of [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium?
[bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium has a molecular weight of 231.24 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-fluoroethyl)azaniumylidene-(difluoroamino)methyl]-trimethylazanium is sourced from PubChem (CID 87548454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).