2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C14H13ClFNO — CID 171137617

IUPAC2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C(=Cc2ccc(Cl)c(F)c2)N2CCC1CC2
InChIInChI=1S/C14H13ClFNO/c15-11-2-1-9(7-12(11)16)8-13-14(18)10-3-5-17(13)6-4-10/h1-2,7-8,10H,3-6H2
InChIKeyCVXJTQPDSGSMMK-UHFFFAOYSA-N
MW265.71 g/mol
LogP3.11
Rot. Bonds1

About 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 171137617) has the molecular formula C14H13ClFNO and a molecular weight of 265.71 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID171137617
Molecular FormulaC14H13ClFNO
Molecular Weight265.71 g/mol
Exact Mass265.07
IUPAC Name2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C(=Cc2ccc(Cl)c(F)c2)N2CCC1CC2
InChIInChI=1S/C14H13ClFNO/c15-11-2-1-9(7-12(11)16)8-13-14(18)10-3-5-17(13)6-4-10/h1-2,7-8,10H,3-6H2
InChIKeyCVXJTQPDSGSMMK-UHFFFAOYSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 53.11
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

(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 3578005
(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 831564
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 154878982
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 161442493
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 146050886
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703511
2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 2908463

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 171137617) is 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1C(=Cc2ccc(Cl)c(F)c2)N2CCC1CC2.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CVXJTQPDSGSMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c15-11-2-1-9(7-12(11)16)8-13-14(18)10-3-5-17(13)6-4-10/h1-2,7-8,10H,3-6H2.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 265.71 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 171137617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).