N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide

C10H8F3NO2S — CID 15849916

IUPACN-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide
SMILESC#CN(Cc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO2S/c1-2-14(17(15,16)10(11,12)13)8-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyISSCAPUALHYBFE-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.93
Rot. Bonds3

About N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide

N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide (PubChem CID 15849916) has the molecular formula C10H8F3NO2S and a molecular weight of 263.24 g/mol. Its IUPAC name is N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide
PubChem CID15849916
Molecular FormulaC10H8F3NO2S
Molecular Weight263.24 g/mol
Exact Mass263.02
IUPAC NameN-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide
SMILESC#CN(Cc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO2S/c1-2-14(17(15,16)10(11,12)13)8-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyISSCAPUALHYBFE-UHFFFAOYSA-N
XLogP1.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide (CID 15849916) is N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide is C#CN(Cc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ISSCAPUALHYBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2S/c1-2-14(17(15,16)10(11,12)13)8-9-6-4-3-5-7-9/h1,3-7H,8H2.
What are the key properties of N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide?
N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide has a molecular weight of 263.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 15849916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).