N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide

C6H9F2NO2S — CID 78916281

IUPACN-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(CC)S(=O)(=O)C(F)F
InChIInChI=1S/C6H9F2NO2S/c1-3-5-9(4-2)12(10,11)6(7)8/h1,6H,4-5H2,2H3
InChIKeyAXJXMZAKYGYTQT-UHFFFAOYSA-N
MW197.21 g/mol
LogP0.49
Rot. Bonds4

About N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide

N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide (PubChem CID 78916281) has the molecular formula C6H9F2NO2S and a molecular weight of 197.21 g/mol. Its IUPAC name is N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide
PubChem CID78916281
Molecular FormulaC6H9F2NO2S
Molecular Weight197.21 g/mol
Exact Mass197.03
IUPAC NameN-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(CC)S(=O)(=O)C(F)F
InChIInChI=1S/C6H9F2NO2S/c1-3-5-9(4-2)12(10,11)6(7)8/h1,6H,4-5H2,2H3
InChIKeyAXJXMZAKYGYTQT-UHFFFAOYSA-N
XLogP0.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide (CID 78916281) is N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide is C#CCN(CC)S(=O)(=O)C(F)F.
What is the InChIKey of N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide?
The InChIKey is AXJXMZAKYGYTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2S/c1-3-5-9(4-2)12(10,11)6(7)8/h1,6H,4-5H2,2H3.
What are the key properties of N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide?
N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide has a molecular weight of 197.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 78916281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).