CID 10715614

C8H15F5N2O6S2 — CID 10715614

IUPAC—
SMILESC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])F
InChIInChI=1S/C7H15FN2.CHF3O3S.FHO3S/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7;1-5(2,3)4/h2-7H2,1H3;(H,5,6,7);(H,2,3,4)/q+2;;/p-2
InChIKeyVBVAHHYMUIUZMQ-UHFFFAOYSA-L
MW394.34 g/mol
LogP-0.37
Rot. Bonds

About CID 10715614

CID 10715614 (PubChem CID 10715614) has the molecular formula C8H15F5N2O6S2 and a molecular weight of 394.34 g/mol.

Molecular Properties

Compound NameCID 10715614
PubChem CID10715614
Molecular FormulaC8H15F5N2O6S2
Molecular Weight394.34 g/mol
Exact Mass394.03
IUPAC Name—
SMILESC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])F
InChIInChI=1S/C7H15FN2.CHF3O3S.FHO3S/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7;1-5(2,3)4/h2-7H2,1H3;(H,5,6,7);(H,2,3,4)/q+2;;/p-2
InChIKeyVBVAHHYMUIUZMQ-UHFFFAOYSA-L
XLogP-0.37
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 10715614 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Fluoro-4-methyl-1,4-diazoniabicyclo [2,2,2]octane ditriflate
CID 15252126
1-Chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(trifluoromethanesulfonate)
CID 2773802
[18F]selectfluor bis(triflate)
CID 71520105
Bis(trifluoromethylsulfonyl)azanide;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 129729417
Trifluoromethylsulfonyl-[4-(trifluoromethylsulfonylazanidyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]azanide
CID 177547058
1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;hexafluorophosphate
CID 10741744
1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;tetrafluoroborate
CID 10786117
1-Ethyl-4-fluoro-1,4-diazoniabicyclo[2,2,2]octane ditriflate
CID 10742526
1,4-Difluoro-1,4-diazoniabicyclo[2.2.2]octane bistriflate
CID 15217965
1-Fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo-[2,2,2]octane Ditriflate
CID 15252128
1-Methyl-4-aza-1-azoniabicyclo[2,2,2]octane triflate
CID 15252130
1-(2,2,2-Trifluoroethyl)-4-aza-1-azoniabicyclo [2,2,2]octane triflate
CID 15252135

Frequently Asked Questions

What is the IUPAC name of CID 10715614?
The IUPAC name of CID 10715614 (CID 10715614) is not available.
What is the SMILES notation for CID 10715614?
The canonical SMILES for CID 10715614 is C[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])F.
What is the InChIKey of CID 10715614?
The InChIKey is VBVAHHYMUIUZMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H15FN2.CHF3O3S.FHO3S/c1-9-2-5-10(8,6-3-9)7-4-9;2-1(3,4)8(5,6)7;1-5(2,3)4/h2-7H2,1H3;(H,5,6,7);(H,2,3,4)/q+2;;/p-2.
What are the key properties of CID 10715614?
CID 10715614 has a molecular weight of 394.34 g/mol, XLogP of -0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10715614 is sourced from PubChem (CID 10715614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).