N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide

C7H14ClF2NO2S — CID 63396850

IUPACN-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)C(F)F
InChIInChI=1S/C7H14ClF2NO2S/c1-2-3-5-11(6-4-8)14(12,13)7(9)10/h7H,2-6H2,1H3
InChIKeyUNIDRHDNWPDZAG-UHFFFAOYSA-N
MW249.71 g/mol
LogP1.88
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide

N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide (PubChem CID 63396850) has the molecular formula C7H14ClF2NO2S and a molecular weight of 249.71 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide
PubChem CID63396850
Molecular FormulaC7H14ClF2NO2S
Molecular Weight249.71 g/mol
Exact Mass249.04
IUPAC NameN-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)C(F)F
InChIInChI=1S/C7H14ClF2NO2S/c1-2-3-5-11(6-4-8)14(12,13)7(9)10/h7H,2-6H2,1H3
InChIKeyUNIDRHDNWPDZAG-UHFFFAOYSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.71
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide (CID 63396850) is N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide is CCCCN(CCCl)S(=O)(=O)C(F)F.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide?
The InChIKey is UNIDRHDNWPDZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClF2NO2S/c1-2-3-5-11(6-4-8)14(12,13)7(9)10/h7H,2-6H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide?
N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide has a molecular weight of 249.71 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 63396850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).