3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate

C9H17F2NO3S — CID 90288851

IUPAC3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCC(F)(F)CC1
InChIInChI=1S/C9H17F2NO3S/c1-16(13,14)15-8-2-5-12-6-3-9(10,11)4-7-12/h2-8H2,1H3
InChIKeyDCBNGEDIBVFGSS-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.08
Rot. Bonds5

About 3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate

3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate (PubChem CID 90288851) has the molecular formula C9H17F2NO3S and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate
PubChem CID90288851
Molecular FormulaC9H17F2NO3S
Molecular Weight257.30 g/mol
Exact Mass257.09
IUPAC Name3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCC(F)(F)CC1
InChIInChI=1S/C9H17F2NO3S/c1-16(13,14)15-8-2-5-12-6-3-9(10,11)4-7-12/h2-8H2,1H3
InChIKeyDCBNGEDIBVFGSS-UHFFFAOYSA-N
XLogP1.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-1-methylpiperidinium trifluoromethanesulfonate
CID 60196383
1-(3-Methoxypropyl)-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 54613449
1-Methyl-1-propylpiperidinium triflate
CID 87090822
N,N-dimethylpiperidinium trifluoromethanesulfonate
CID 22020311
Methanesulfonic Acid 3-piperidin-1-yl-propyl ester
CID 54537902
1-(1,1-Difluoroethoxymethylsulfonyl)piperidine
CID 58122787
(1-Methylpiperidin-4-yl) trifluoromethanesulfonate
CID 59121141
[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87325525
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87671176
3-(4-Fluoropiperidin-1-yl)propyl methanesulfonate
CID 90288942
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 90699789
1-Ethyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 118450339

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate (CID 90288851) is 3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate is CS(=O)(=O)OCCCN1CCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate?
The InChIKey is DCBNGEDIBVFGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3S/c1-16(13,14)15-8-2-5-12-6-3-9(10,11)4-7-12/h2-8H2,1H3.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate?
3-(4,4-difluoropiperidin-1-yl)propyl methanesulfonate has a molecular weight of 257.30 g/mol, XLogP of 1.08, 5 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)propyl methanesulfonate is sourced from PubChem (CID 90288851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).