(2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

C22H20F3NO2 — CID 1474743

IUPAC(2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C\c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)N2CCC1CC2
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)18-3-1-2-16(12-18)14-28-19-6-4-15(5-7-19)13-20-21(27)17-8-10-26(20)11-9-17/h1-7,12-13,17H,8-11,14H2/b20-13+
InChIKeyVDOGNYVDMSOXBR-DEDYPNTBSA-N
MW387.40 g/mol
LogP4.92
Rot. Bonds4

About (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 1474743) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID1474743
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C\c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)N2CCC1CC2
InChIInChI=1S/C22H20F3NO2/c23-22(24,25)18-3-1-2-16(12-18)14-28-19-6-4-15(5-7-19)13-20-21(27)17-8-10-26(20)11-9-17/h1-7,12-13,17H,8-11,14H2/b20-13+
InChIKeyVDOGNYVDMSOXBR-DEDYPNTBSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one with MolForge

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Related Compounds

4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 158575252
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
hydron;(2R)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine;chloride
CID 69001552
2-[1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348447
(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703506
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]propan-1-amine;hydrochloride
CID 139814631
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-ol
CID 15059584
(4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26353029
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5036037

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 1474743) is (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C\c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)N2CCC1CC2.
What is the InChIKey of (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is VDOGNYVDMSOXBR-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H20F3NO2/c23-22(24,25)18-3-1-2-16(12-18)14-28-19-6-4-15(5-7-19)13-20-21(27)17-8-10-26(20)11-9-17/h1-7,12-13,17H,8-11,14H2/b20-13+.
What are the key properties of (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 387.40 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 1474743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).