1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine

C16H20F2N2O — CID 129142340

IUPAC1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine
SMILES[H]/N=C1/C(C(=C)OCC)CN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C16H20F2N2O/c1-3-21-12(2)14-10-20(11-16(17,18)15(14)19)9-13-7-5-4-6-8-13/h4-8,14,19H,2-3,9-11H2,1H3/b19-15-
InChIKeyGPJRFVCETULBJN-CYVLTUHYSA-N
MW294.34 g/mol
LogP3.32
Rot. Bonds5

About 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine

1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine (PubChem CID 129142340) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine.

Molecular Properties

Compound Name1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine
PubChem CID129142340
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC Name1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine
SMILES[H]/N=C1/C(C(=C)OCC)CN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C16H20F2N2O/c1-3-21-12(2)14-10-20(11-16(17,18)15(14)19)9-13-7-5-4-6-8-13/h4-8,14,19H,2-3,9-11H2,1H3/b19-15-
InChIKeyGPJRFVCETULBJN-CYVLTUHYSA-N
XLogP3.32
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate
CID 6931364
ethyl (4R)-1-benzyl-3,3-difluoropiperidine-4-carboxylate
CID 124709143
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl (3R,4R)-1-benzyl-4-(bromomethyl)-3,4-difluoropyrrolidine-3-carboxylate
CID 125117359
ethyl 1-benzyl-4-(bromomethyl)-3,4-difluoropyrrolidine-3-carboxylate
CID 118798800
(3R,5R)-1-benzyl-3-ethylpiperidine-3,5-diol
CID 100975569
1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine
CID 122380731
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
CID 135019118

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine?
The IUPAC name of 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine (CID 129142340) is 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine.
What is the SMILES notation for 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine?
The canonical SMILES for 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine is [H]/N=C1/C(C(=C)OCC)CN(Cc2ccccc2)CC1(F)F.
What is the InChIKey of 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine?
The InChIKey is GPJRFVCETULBJN-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H20F2N2O/c1-3-21-12(2)14-10-20(11-16(17,18)15(14)19)9-13-7-5-4-6-8-13/h4-8,14,19H,2-3,9-11H2,1H3/b19-15-.
What are the key properties of 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine?
1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine has a molecular weight of 294.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine is sourced from PubChem (CID 129142340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).