1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one

C12H13F2NO2S — CID 146667418

IUPAC1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one
SMILESO=C1CCN(Sc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C12H13F2NO2S/c13-12(14)17-10-1-3-11(4-2-10)18-15-7-5-9(16)6-8-15/h1-4,12H,5-8H2
InChIKeyLGRFYTGZUUMSCG-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.96
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one

1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one (PubChem CID 146667418) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one
PubChem CID146667418
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one
SMILESO=C1CCN(Sc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C12H13F2NO2S/c13-12(14)17-10-1-3-11(4-2-10)18-15-7-5-9(16)6-8-15/h1-4,12H,5-8H2
InChIKeyLGRFYTGZUUMSCG-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)phenyl]piperidin-4-one
CID 121456125
(5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 168996167
1-(1-methylcyclopropyl)-4-(4-propan-2-yloxyphenyl)sulfanylpiperazine
CID 143303513
1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 146530315
2-[4-(difluoromethoxy)phenyl]-2-pyrrolidin-1-ylethanamine
CID 16790891
3-[4-(difluoromethoxy)phenyl]imidazolidine-2,4-dione
CID 103935816
4-(difluoromethoxy)aniline
CID 737363
4-(difluoromethoxy)benzaldehyde
CID 2736986
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
2-[4-(difluoromethoxy)anilino]-1-piperidin-1-ylethanone
CID 43217862
2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 43581264
(3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one
CID 95362468

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one (CID 146667418) is 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one is O=C1CCN(Sc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one?
The InChIKey is LGRFYTGZUUMSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c13-12(14)17-10-1-3-11(4-2-10)18-15-7-5-9(16)6-8-15/h1-4,12H,5-8H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one?
1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one has a molecular weight of 273.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]sulfanylpiperidin-4-one is sourced from PubChem (CID 146667418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).