1,1,1-trifluoro-N,N-dioctylmethanesulfonamide

C17H34F3NO2S — CID 22008400

IUPAC1,1,1-trifluoro-N,N-dioctylmethanesulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H34F3NO2S/c1-3-5-7-9-11-13-15-21(24(22,23)17(18,19)20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyCPURDNPRLIBCGV-UHFFFAOYSA-N
MW373.53 g/mol
LogP5.86
Rot. Bonds15

About 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide

1,1,1-trifluoro-N,N-dioctylmethanesulfonamide (PubChem CID 22008400) has the molecular formula C17H34F3NO2S and a molecular weight of 373.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N,N-dioctylmethanesulfonamide
PubChem CID22008400
Molecular FormulaC17H34F3NO2S
Molecular Weight373.53 g/mol
Exact Mass373.23
IUPAC Name1,1,1-trifluoro-N,N-dioctylmethanesulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H34F3NO2S/c1-3-5-7-9-11-13-15-21(24(22,23)17(18,19)20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyCPURDNPRLIBCGV-UHFFFAOYSA-N
XLogP5.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide (CID 22008400) is 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide is CCCCCCCCN(CCCCCCCC)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide?
The InChIKey is CPURDNPRLIBCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34F3NO2S/c1-3-5-7-9-11-13-15-21(24(22,23)17(18,19)20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide?
1,1,1-trifluoro-N,N-dioctylmethanesulfonamide has a molecular weight of 373.53 g/mol, XLogP of 5.86, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N,N-dioctylmethanesulfonamide is sourced from PubChem (CID 22008400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).