(1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

C23H26F2N+ — CID 69239330

IUPAC(1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C23H26F2N/c1-26(2)21-11-12-22(26)14-16(13-21)15-23(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,15-16,21-22H,11-14H2,1-2H3/q+1/t16?,21-,22+
InChIKeyWXCRULXUBTYOQY-WKRVNPTQSA-N
MW354.46 g/mol
LogP5.41
Rot. Bonds3

About (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

(1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 69239330) has the molecular formula C23H26F2N+ and a molecular weight of 354.46 g/mol. Its IUPAC name is (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
PubChem CID69239330
Molecular FormulaC23H26F2N+
Molecular Weight354.46 g/mol
Exact Mass354.20
IUPAC Name(1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C23H26F2N/c1-26(2)21-11-12-22(26)14-16(13-21)15-23(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,15-16,21-22H,11-14H2,1-2H3/q+1/t16?,21-,22+
InChIKeyWXCRULXUBTYOQY-WKRVNPTQSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (CID 69239330) is (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is C[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is WXCRULXUBTYOQY-WKRVNPTQSA-N. The full InChI is InChI=1S/C23H26F2N/c1-26(2)21-11-12-22(26)14-16(13-21)15-23(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,15-16,21-22H,11-14H2,1-2H3/q+1/t16?,21-,22+.
What are the key properties of (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
(1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 354.46 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 69239330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).