[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate

C15H19F4NO3S — CID 167468275

IUPAC[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)CN2CCC(F)(F)CC2)cc1
InChIInChI=1S/C15H19F4NO3S/c1-12-2-4-13(5-3-12)24(21,22)23-11-15(18,19)10-20-8-6-14(16,17)7-9-20/h2-5H,6-11H2,1H3
InChIKeyQDUCCURPOIBZTI-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.07
Rot. Bonds6

About [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate

[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate (PubChem CID 167468275) has the molecular formula C15H19F4NO3S and a molecular weight of 369.38 g/mol. Its IUPAC name is [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate
PubChem CID167468275
Molecular FormulaC15H19F4NO3S
Molecular Weight369.38 g/mol
Exact Mass369.10
IUPAC Name[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)CN2CCC(F)(F)CC2)cc1
InChIInChI=1S/C15H19F4NO3S/c1-12-2-4-13(5-3-12)24(21,22)23-11-15(18,19)10-20-8-6-14(16,17)7-9-20/h2-5H,6-11H2,1H3
InChIKeyQDUCCURPOIBZTI-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate
CID 86682393
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
CID 157496863
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate
CID 169410124
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate (CID 167468275) is [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)(F)CN2CCC(F)(F)CC2)cc1.
What is the InChIKey of [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate?
The InChIKey is QDUCCURPOIBZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4NO3S/c1-12-2-4-13(5-3-12)24(21,22)23-11-15(18,19)10-20-8-6-14(16,17)7-9-20/h2-5H,6-11H2,1H3.
What are the key properties of [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate?
[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate has a molecular weight of 369.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 167468275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).