1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide

C2HF6NO2S — CID 57280244

IUPAC1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide
SMILESO=S(=O)(NC(F)(F)F)C(F)(F)F
InChIInChI=1S/C2HF6NO2S/c3-1(4,5)9-12(10,11)2(6,7)8/h9H
InChIKeyFSCRTLUDPTTZJN-UHFFFAOYSA-N
MW217.09 g/mol
LogP0.95
Rot. Bonds1

About 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide

1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide (PubChem CID 57280244) has the molecular formula C2HF6NO2S and a molecular weight of 217.09 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide
PubChem CID57280244
Molecular FormulaC2HF6NO2S
Molecular Weight217.09 g/mol
Exact Mass216.96
IUPAC Name1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide
SMILESO=S(=O)(NC(F)(F)F)C(F)(F)F
InChIInChI=1S/C2HF6NO2S/c3-1(4,5)9-12(10,11)2(6,7)8/h9H
InChIKeyFSCRTLUDPTTZJN-UHFFFAOYSA-N
XLogP0.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide (CID 57280244) is 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide is O=S(=O)(NC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide?
The InChIKey is FSCRTLUDPTTZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF6NO2S/c3-1(4,5)9-12(10,11)2(6,7)8/h9H.
What are the key properties of 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide?
1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide has a molecular weight of 217.09 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonamide is sourced from PubChem (CID 57280244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).