2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C14H14FNO — CID 3578005

IUPAC2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C(=Cc2cccc(F)c2)N2CCC1CC2
InChIInChI=1S/C14H14FNO/c15-12-3-1-2-10(8-12)9-13-14(17)11-4-6-16(13)7-5-11/h1-3,8-9,11H,4-7H2
InChIKeyJSZNJEQRKVJWAU-UHFFFAOYSA-N
MW231.27 g/mol
LogP2.46
Rot. Bonds1

About 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 3578005) has the molecular formula C14H14FNO and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID3578005
Molecular FormulaC14H14FNO
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C(=Cc2cccc(F)c2)N2CCC1CC2
InChIInChI=1S/C14H14FNO/c15-12-3-1-2-10(8-12)9-13-14(17)11-4-6-16(13)7-5-11/h1-3,8-9,11H,4-7H2
InChIKeyJSZNJEQRKVJWAU-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703506
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 831564
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703511
(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 695478
2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 2996153
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 146050886
(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 1488668
(2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 1474743
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 3578005) is 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1C(=Cc2cccc(F)c2)N2CCC1CC2.
What is the InChIKey of 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is JSZNJEQRKVJWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO/c15-12-3-1-2-10(8-12)9-13-14(17)11-4-6-16(13)7-5-11/h1-3,8-9,11H,4-7H2.
What are the key properties of 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 231.27 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 3578005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).