3,3-difluoro-4-methyl-1-methylsulfonylpiperidine

C7H13F2NO2S — CID 130668617

IUPAC3,3-difluoro-4-methyl-1-methylsulfonylpiperidine
SMILESCC1CCN(S(C)(=O)=O)CC1(F)F
InChIInChI=1S/C7H13F2NO2S/c1-6-3-4-10(13(2,11)12)5-7(6,8)9/h6H,3-5H2,1-2H3
InChIKeyNQFOBHPBNXJPGN-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.92
Rot. Bonds1

About 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine

3,3-difluoro-4-methyl-1-methylsulfonylpiperidine (PubChem CID 130668617) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3,3-difluoro-4-methyl-1-methylsulfonylpiperidine
PubChem CID130668617
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC Name3,3-difluoro-4-methyl-1-methylsulfonylpiperidine
SMILESCC1CCN(S(C)(=O)=O)CC1(F)F
InChIInChI=1S/C7H13F2NO2S/c1-6-3-4-10(13(2,11)12)5-7(6,8)9/h6H,3-5H2,1-2H3
InChIKeyNQFOBHPBNXJPGN-UHFFFAOYSA-N
XLogP0.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine?
The IUPAC name of 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine (CID 130668617) is 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine.
What is the SMILES notation for 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine?
The canonical SMILES for 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine is CC1CCN(S(C)(=O)=O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine?
The InChIKey is NQFOBHPBNXJPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c1-6-3-4-10(13(2,11)12)5-7(6,8)9/h6H,3-5H2,1-2H3.
What are the key properties of 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine?
3,3-difluoro-4-methyl-1-methylsulfonylpiperidine has a molecular weight of 213.25 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methyl-1-methylsulfonylpiperidine is sourced from PubChem (CID 130668617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).