1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine

C25H29F2NO2 — CID 90724698

IUPAC1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine
SMILESCCC(NOC)=C1[C@H]2CCC(C2)C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H29F2NO2/c1-3-22(28-29-2)24-19-5-4-16(14-19)15-23(24)30-25(17-6-10-20(26)11-7-17)18-8-12-21(27)13-9-18/h6-13,16,19,23,25,28H,3-5,14-15H2,1-2H3/t16?,19-,23+/m0/s1
InChIKeySDYQAZSGMGFBDR-GAKOPZHISA-N
MW413.51 g/mol
LogP6.07
Rot. Bonds7

About 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine

1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine (PubChem CID 90724698) has the molecular formula C25H29F2NO2 and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine.

Molecular Properties

Compound Name1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine
PubChem CID90724698
Molecular FormulaC25H29F2NO2
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine
SMILESCCC(NOC)=C1[C@H]2CCC(C2)C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H29F2NO2/c1-3-22(28-29-2)24-19-5-4-16(14-19)15-23(24)30-25(17-6-10-20(26)11-7-17)18-8-12-21(27)13-9-18/h6-13,16,19,23,25,28H,3-5,14-15H2,1-2H3/t16?,19-,23+/m0/s1
InChIKeySDYQAZSGMGFBDR-GAKOPZHISA-N
XLogP6.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol
CID 87681573
methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 18756295
methyl (1S,2R,3S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22860160
1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931630
ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71458016
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 24978533
2-[bis(4-fluorophenyl)methoxy]-1-ethylpiperidine
CID 67650104
methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71454467
1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68934165
methyl 2-cyclopropyl-2-(4-fluorophenyl)acetate
CID 82077609
methyl 2-(cyclopropanecarbonylamino)-2-(4-fluorophenyl)acetate
CID 130277314
methyl (2S)-2-(4-ethoxypiperidin-1-yl)-2-(4-fluorophenyl)acetate
CID 95276178

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine?
The IUPAC name of 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine (CID 90724698) is 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine.
What is the SMILES notation for 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine?
The canonical SMILES for 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine is CCC(NOC)=C1[C@H]2CCC(C2)C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine?
The InChIKey is SDYQAZSGMGFBDR-GAKOPZHISA-N. The full InChI is InChI=1S/C25H29F2NO2/c1-3-22(28-29-2)24-19-5-4-16(14-19)15-23(24)30-25(17-6-10-20(26)11-7-17)18-8-12-21(27)13-9-18/h6-13,16,19,23,25,28H,3-5,14-15H2,1-2H3/t16?,19-,23+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine?
1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine has a molecular weight of 413.51 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine is sourced from PubChem (CID 90724698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).