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

C23H28F2N+ — CID 69312222

IUPAC(1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(c1cccc(F)c1)c1cccc(F)c1)C2
InChIInChI=1S/C23H28F2N/c1-26(2)21-9-10-22(26)12-16(11-21)13-23(17-5-3-7-19(24)14-17)18-6-4-8-20(25)15-18/h3-8,14-16,21-23H,9-13H2,1-2H3/q+1/t16?,21-,22+
InChIKeyVVAYOGZLURPFKP-WKRVNPTQSA-N
MW356.48 g/mol
LogP5.50
Rot. Bonds4

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

(1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 69312222) has the molecular formula C23H28F2N+ and a molecular weight of 356.48 g/mol. Its IUPAC name is (1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
PubChem CID69312222
Molecular FormulaC23H28F2N+
Molecular Weight356.48 g/mol
Exact Mass356.22
IUPAC Name(1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(c1cccc(F)c1)c1cccc(F)c1)C2
InChIInChI=1S/C23H28F2N/c1-26(2)21-9-10-22(26)12-16(11-21)13-23(17-5-3-7-19(24)14-17)18-6-4-8-20(25)15-18/h3-8,14-16,21-23H,9-13H2,1-2H3/q+1/t16?,21-,22+
InChIKeyVVAYOGZLURPFKP-WKRVNPTQSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.48
LogP ≤ 55.50
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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Related Compounds

3-[2,2-bis(3,5-difluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 69312237
1-(3-ethylcyclopentyl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 65411018
1-cyclopentyl-3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 103158093
N-[cyclopropyl-(3-fluorophenyl)methyl]propan-1-amine
CID 60818901
CID 134951772
CID 134951772
(NE)-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethylidene]hydroxylamine
CID 24739897
N'-cyclopentyl-N'-ethyl-1-(3-fluorophenyl)ethane-1,2-diamine
CID 107519652
(4-butylcyclohexyl)-(3-fluorophenyl)methanol
CID 114978561
(1R)-1-(3-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81369388
4-amino-1-cyclopropyl-3-(3-fluorophenyl)butan-2-ol
CID 65190596
N-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylcyclopentan-1-amine
CID 81365764
1-(3-fluorophenyl)-2-(oxan-4-yl)ethanamine;hydrochloride
CID 131637584

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (CID 69312222) is (1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is C[N+]1(C)[C@@H]2CC[C@H]1CC(CC(c1cccc(F)c1)c1cccc(F)c1)C2.
What is the InChIKey of (1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is VVAYOGZLURPFKP-WKRVNPTQSA-N. The full InChI is InChI=1S/C23H28F2N/c1-26(2)21-9-10-22(26)12-16(11-21)13-23(17-5-3-7-19(24)14-17)18-6-4-8-20(25)15-18/h3-8,14-16,21-23H,9-13H2,1-2H3/q+1/t16?,21-,22+.
What are the key properties of (1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
(1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 356.48 g/mol, XLogP of 5.50, 4 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(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 69312222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).