N-butyl-1,1-difluoromethanesulfonamide

C5H11F2NO2S — CID 89432881

IUPACN-butyl-1,1-difluoromethanesulfonamide
SMILESCCCCNS(=O)(=O)C(F)F
InChIInChI=1S/C5H11F2NO2S/c1-2-3-4-8-11(9,10)5(6)7/h5,8H,2-4H2,1H3
InChIKeyXVXFWZUDAWTCTN-UHFFFAOYSA-N
MW187.21 g/mol
LogP0.93
Rot. Bonds5

About N-butyl-1,1-difluoromethanesulfonamide

N-butyl-1,1-difluoromethanesulfonamide (PubChem CID 89432881) has the molecular formula C5H11F2NO2S and a molecular weight of 187.21 g/mol. Its IUPAC name is N-butyl-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-butyl-1,1-difluoromethanesulfonamide
PubChem CID89432881
Molecular FormulaC5H11F2NO2S
Molecular Weight187.21 g/mol
Exact Mass187.05
IUPAC NameN-butyl-1,1-difluoromethanesulfonamide
SMILESCCCCNS(=O)(=O)C(F)F
InChIInChI=1S/C5H11F2NO2S/c1-2-3-4-8-11(9,10)5(6)7/h5,8H,2-4H2,1H3
InChIKeyXVXFWZUDAWTCTN-UHFFFAOYSA-N
XLogP0.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Butyl-perfluorobutanesulfonamide
CID 86068657
N-Butyl-1,1,1-trifluoromethanesulfonamide
CID 20566739
1,1,1-trifluoro-N-propylmethanesulfonamide
CID 43258989
1,1,1-trifluoro-N-hexylmethanesulfonamide
CID 58427693
1,1,1-trifluoro-N-(2-methylpropyl)methanesulfonamide
CID 58427695
N-(3-aminopropyl)-1,1-difluoromethanesulfonamide hydrochloride
CID 137935095
1,1,1-Trifluoro-N-(2-methylbutyl)methanesulfonamide
CID 72183447
(s)-2-Methylbutylammonium triflate
CID 129750872
1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide
CID 166445234
1,1,1-trifluoro-N-hexan-3-ylmethanesulfonamide
CID 166446328
N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide
CID 10998172
4-Trifluoromethanesulfonamido-1-butylamine
CID 11276038

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1-difluoromethanesulfonamide?
The IUPAC name of N-butyl-1,1-difluoromethanesulfonamide (CID 89432881) is N-butyl-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-butyl-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-butyl-1,1-difluoromethanesulfonamide is CCCCNS(=O)(=O)C(F)F.
What is the InChIKey of N-butyl-1,1-difluoromethanesulfonamide?
The InChIKey is XVXFWZUDAWTCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F2NO2S/c1-2-3-4-8-11(9,10)5(6)7/h5,8H,2-4H2,1H3.
What are the key properties of N-butyl-1,1-difluoromethanesulfonamide?
N-butyl-1,1-difluoromethanesulfonamide has a molecular weight of 187.21 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 89432881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).