N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide

C7H13F3N2O2S — CID 22008412

IUPACN,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide
SMILESCC1CCCN(C(F)(F)S(=O)(=O)NF)C1
InChIInChI=1S/C7H13F3N2O2S/c1-6-3-2-4-12(5-6)7(8,9)15(13,14)11-10/h6,11H,2-5H2,1H3
InChIKeyDIGXEFFXAXNKOX-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.07
Rot. Bonds3

About N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide

N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide (PubChem CID 22008412) has the molecular formula C7H13F3N2O2S and a molecular weight of 246.25 g/mol. Its IUPAC name is N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide.

Molecular Properties

Compound NameN,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide
PubChem CID22008412
Molecular FormulaC7H13F3N2O2S
Molecular Weight246.25 g/mol
Exact Mass246.06
IUPAC NameN,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide
SMILESCC1CCCN(C(F)(F)S(=O)(=O)NF)C1
InChIInChI=1S/C7H13F3N2O2S/c1-6-3-2-4-12(5-6)7(8,9)15(13,14)11-10/h6,11H,2-5H2,1H3
InChIKeyDIGXEFFXAXNKOX-UHFFFAOYSA-N
XLogP1.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-(Methylsulfonyl)-3-(trifluoromethyl)piperidine
CID 3646972
3-methyl-N-(trifluoromethyl)piperidine-1-sulfonamide
CID 22008409
3,5-Dimethyl-1-(trifluoromethylsulfonyl)piperidine
CID 23227866
3-Methyl-1-(trifluoromethylsulfonyl)piperidine
CID 23227876
4-Methyl-1-(trifluoromethylsulfonyl)piperidine
CID 59862807
1,1,1-trifluoro-N-(3-methylpiperidin-1-yl)methanesulfonamide
CID 70224221
(3S)-3-(difluoromethyl)-1-methylsulfonylpiperidine
CID 124021484
(3S)-1-(difluoromethylsulfonyl)-3-methylpiperidine
CID 130610414
3-(Difluoromethyl)-1-methylsulfonylpiperidine
CID 140636850
1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
CID 158778506
(5S)-1-(difluoromethylsulfonyl)-3,3-difluoro-5-methylpiperidine
CID 176666094
(3R)-1-(difluoromethylsulfonyl)-3-methylpiperidine
CID 176666143

Frequently Asked Questions

What is the IUPAC name of N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide?
The IUPAC name of N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide (CID 22008412) is N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide.
What is the SMILES notation for N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide?
The canonical SMILES for N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide is CC1CCCN(C(F)(F)S(=O)(=O)NF)C1.
What is the InChIKey of N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide?
The InChIKey is DIGXEFFXAXNKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O2S/c1-6-3-2-4-12(5-6)7(8,9)15(13,14)11-10/h6,11H,2-5H2,1H3.
What are the key properties of N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide?
N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide has a molecular weight of 246.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide is sourced from PubChem (CID 22008412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).