N-(cyanomethyl)-1,1-difluoromethanesulfonamide

C3H4F2N2O2S — CID 60893958

IUPACN-(cyanomethyl)-1,1-difluoromethanesulfonamide
SMILESN#CCNS(=O)(=O)C(F)F
InChIInChI=1S/C3H4F2N2O2S/c4-3(5)10(8,9)7-2-1-6/h3,7H,2H2
InChIKeyPWTBUGJIPRHFQH-UHFFFAOYSA-N
MW170.14 g/mol
LogP-0.35
Rot. Bonds3

About N-(cyanomethyl)-1,1-difluoromethanesulfonamide

N-(cyanomethyl)-1,1-difluoromethanesulfonamide (PubChem CID 60893958) has the molecular formula C3H4F2N2O2S and a molecular weight of 170.14 g/mol. Its IUPAC name is N-(cyanomethyl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1,1-difluoromethanesulfonamide
PubChem CID60893958
Molecular FormulaC3H4F2N2O2S
Molecular Weight170.14 g/mol
Exact Mass170.00
IUPAC NameN-(cyanomethyl)-1,1-difluoromethanesulfonamide
SMILESN#CCNS(=O)(=O)C(F)F
InChIInChI=1S/C3H4F2N2O2S/c4-3(5)10(8,9)7-2-1-6/h3,7H,2H2
InChIKeyPWTBUGJIPRHFQH-UHFFFAOYSA-N
XLogP-0.35
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(cyanomethyl)-1,1-difluoromethanesulfonamide (CID 60893958) is N-(cyanomethyl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-1,1-difluoromethanesulfonamide is N#CCNS(=O)(=O)C(F)F.
What is the InChIKey of N-(cyanomethyl)-1,1-difluoromethanesulfonamide?
The InChIKey is PWTBUGJIPRHFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2N2O2S/c4-3(5)10(8,9)7-2-1-6/h3,7H,2H2.
What are the key properties of N-(cyanomethyl)-1,1-difluoromethanesulfonamide?
N-(cyanomethyl)-1,1-difluoromethanesulfonamide has a molecular weight of 170.14 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 60893958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).