ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate

C16H19F2NO2 — CID 131847408

IUPACethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
SMILESCCOC(=O)C=C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C16H19F2NO2/c1-2-21-15(20)10-14-8-9-19(12-16(14,17)18)11-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3
InChIKeySFJGQMQDSLOSHR-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.02
Rot. Bonds4

About ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate

ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate (PubChem CID 131847408) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
PubChem CID131847408
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nameethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
SMILESCCOC(=O)C=C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C16H19F2NO2/c1-2-21-15(20)10-14-8-9-19(12-16(14,17)18)11-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3
InChIKeySFJGQMQDSLOSHR-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
ethyl 2-(1-benzylazepan-3-ylidene)acetate
CID 86619134
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
CID 135019118
ethyl (4R)-1-benzyl-3,3-difluoropiperidine-4-carboxylate
CID 124709143
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
1-benzyl-3,3-difluoropiperidin-4-one;hydrate
CID 138393770
ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 66897623
ethyl (2Z)-2-(1-benzyl-2,2-dimethylpiperidin-4-ylidene)acetate
CID 154941304
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
CID 10378598
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate?
The IUPAC name of ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate (CID 131847408) is ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate?
The canonical SMILES for ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate is CCOC(=O)C=C1CCN(Cc2ccccc2)CC1(F)F.
What is the InChIKey of ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate?
The InChIKey is SFJGQMQDSLOSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-2-21-15(20)10-14-8-9-19(12-16(14,17)18)11-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3.
What are the key properties of ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate?
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate has a molecular weight of 295.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate is sourced from PubChem (CID 131847408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).