(E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

C17H19F2NO2 — CID 178156558

IUPAC(E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/C12CCN(CC1)CC2)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H19F2NO2/c18-16(19)22-14-3-1-13(2-4-14)15(21)5-6-17-7-10-20(11-8-17)12-9-17/h1-6,16H,7-12H2/b6-5+
InChIKeyRIVNHZKTCJIKLF-AATRIKPKSA-N
MW307.34 g/mol
LogP3.51
Rot. Bonds5

About (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 178156558) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID178156558
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name(E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/C12CCN(CC1)CC2)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H19F2NO2/c18-16(19)22-14-3-1-13(2-4-14)15(21)5-6-17-7-10-20(11-8-17)12-9-17/h1-6,16H,7-12H2/b6-5+
InChIKeyRIVNHZKTCJIKLF-AATRIKPKSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4775984
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one
CID 19542948
1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 4776070
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3947201
(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19542916
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19542949

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 178156558) is (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/C12CCN(CC1)CC2)c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is RIVNHZKTCJIKLF-AATRIKPKSA-N. The full InChI is InChI=1S/C17H19F2NO2/c18-16(19)22-14-3-1-13(2-4-14)15(21)5-6-17-7-10-20(11-8-17)12-9-17/h1-6,16H,7-12H2/b6-5+.
What are the key properties of (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 307.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 178156558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).