1-benzyl-3,3-difluoropiperidin-4-one;hydrate

C12H15F2NO2 — CID 138393770

IUPAC1-benzyl-3,3-difluoropiperidin-4-one;hydrate
SMILESO.O=C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C12H13F2NO.H2O/c13-12(14)9-15(7-6-11(12)16)8-10-4-2-1-3-5-10;/h1-5H,6-9H2;1H2
InChIKeyKDBQJZLMKOQERI-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.27
Rot. Bonds2

About 1-benzyl-3,3-difluoropiperidin-4-one;hydrate

1-benzyl-3,3-difluoropiperidin-4-one;hydrate (PubChem CID 138393770) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 1-benzyl-3,3-difluoropiperidin-4-one;hydrate.

Molecular Properties

Compound Name1-benzyl-3,3-difluoropiperidin-4-one;hydrate
PubChem CID138393770
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name1-benzyl-3,3-difluoropiperidin-4-one;hydrate
SMILESO.O=C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C12H13F2NO.H2O/c13-12(14)9-15(7-6-11(12)16)8-10-4-2-1-3-5-10;/h1-5H,6-9H2;1H2
InChIKeyKDBQJZLMKOQERI-UHFFFAOYSA-N
XLogP1.27
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3,3-dimethoxypiperidin-4-one
CID 66780961
1-benzyl-3,3-dimethylpiperidin-4-one;1-benzylpiperidin-4-one
CID 159724836
1-benzyl-3,3-bis(prop-2-enyl)piperidin-4-one
CID 69094065
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
1-benzyl-3-methyl-3-(3-oxobutyl)piperidin-4-one
CID 67096752
1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid
CID 100959474
1-benzyl-3,3,4,4-tetrafluoropyrrolidine;hydrochloride
CID 22645922
6-benzyl-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridin-2-one;ethane
CID 144859798
2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 23366884
1-benzylpiperidin-4-one;butane
CID 70571840
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-difluoropiperidin-4-one;hydrate?
The IUPAC name of 1-benzyl-3,3-difluoropiperidin-4-one;hydrate (CID 138393770) is 1-benzyl-3,3-difluoropiperidin-4-one;hydrate.
What is the SMILES notation for 1-benzyl-3,3-difluoropiperidin-4-one;hydrate?
The canonical SMILES for 1-benzyl-3,3-difluoropiperidin-4-one;hydrate is O.O=C1CCN(Cc2ccccc2)CC1(F)F.
What is the InChIKey of 1-benzyl-3,3-difluoropiperidin-4-one;hydrate?
The InChIKey is KDBQJZLMKOQERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO.H2O/c13-12(14)9-15(7-6-11(12)16)8-10-4-2-1-3-5-10;/h1-5H,6-9H2;1H2.
What are the key properties of 1-benzyl-3,3-difluoropiperidin-4-one;hydrate?
1-benzyl-3,3-difluoropiperidin-4-one;hydrate has a molecular weight of 243.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-difluoropiperidin-4-one;hydrate is sourced from PubChem (CID 138393770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).