1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine

C26H35F2N2O+ — CID 54328714

IUPAC1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)C[N+]1(C)C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C26H35F2N2O/c1-17(2)25(29)16-30(3)22-12-13-23(30)15-24(14-22)31-26(18-4-8-20(27)9-5-18)19-6-10-21(28)11-7-19/h4-11,17,22-26H,12-16,29H2,1-3H3/q+1
InChIKeyPIFCYZGWQLOQIB-UHFFFAOYSA-N
MW429.58 g/mol
LogP5.19
Rot. Bonds7

About 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine

1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine (PubChem CID 54328714) has the molecular formula C26H35F2N2O+ and a molecular weight of 429.58 g/mol. Its IUPAC name is 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine
PubChem CID54328714
Molecular FormulaC26H35F2N2O+
Molecular Weight429.58 g/mol
Exact Mass429.27
IUPAC Name1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)C[N+]1(C)C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C26H35F2N2O/c1-17(2)25(29)16-30(3)22-12-13-23(30)15-24(14-22)31-26(18-4-8-20(27)9-5-18)19-6-10-21(28)11-7-19/h4-11,17,22-26H,12-16,29H2,1-3H3/q+1
InChIKeyPIFCYZGWQLOQIB-UHFFFAOYSA-N
XLogP5.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

med.21724, Compound Benztropine
CID 1201549
Deptropine
CID 203911
Cogentinol
CID 6832
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane
CID 10091491
Ethybenztropine
CID 20055089
8-Azabicyclo[3.2.1]octane, 3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-, endo-
CID 16576
(3-Exo)-3-(10,11-dihydro-5H-dibenzo(A,D)(7)annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane
CID 21124461
3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 3929516
[(S)-1-(2-Benzhydryloxy-ethyl)-pyrrolidin-2-ylmethyl]-(3-phenyl-propyl)-amine
CID 10693845
3alpha-Bis(4-fluorophenyl)methoxytropane
CID 6604776
3-(Diphenylmethoxy)-8-methyl-8-azabicyclo(3.2.1)octane
CID 2344
1-[(2S)-2-benzylpropyl]-4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazine
CID 24825318

Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine?
The IUPAC name of 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine (CID 54328714) is 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine?
The canonical SMILES for 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine is CC(C)C(N)C[N+]1(C)C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine?
The InChIKey is PIFCYZGWQLOQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N2O/c1-17(2)25(29)16-30(3)22-12-13-23(30)15-24(14-22)31-26(18-4-8-20(27)9-5-18)19-6-10-21(28)11-7-19/h4-11,17,22-26H,12-16,29H2,1-3H3/q+1.
What are the key properties of 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine?
1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine has a molecular weight of 429.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 54328714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).