N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide

C13H27F2NO2S — CID 20870573

IUPACN-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CC(C)(F)F
InChIInChI=1S/C13H27F2NO2S/c1-6-7-9-16(10-8-12(2,3)4)19(17,18)11-13(5,14)15/h6-11H2,1-5H3
InChIKeyKBCJDARDFOCNMI-UHFFFAOYSA-N
MW299.43 g/mol
LogP3.51
Rot. Bonds8

About N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide

N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide (PubChem CID 20870573) has the molecular formula C13H27F2NO2S and a molecular weight of 299.43 g/mol. Its IUPAC name is N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide
PubChem CID20870573
Molecular FormulaC13H27F2NO2S
Molecular Weight299.43 g/mol
Exact Mass299.17
IUPAC NameN-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CC(C)(F)F
InChIInChI=1S/C13H27F2NO2S/c1-6-7-9-16(10-8-12(2,3)4)19(17,18)11-13(5,14)15/h6-11H2,1-5H3
InChIKeyKBCJDARDFOCNMI-UHFFFAOYSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide?
The IUPAC name of N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide (CID 20870573) is N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide.
What is the SMILES notation for N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide?
The canonical SMILES for N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide is CCCCN(CCC(C)(C)C)S(=O)(=O)CC(C)(F)F.
What is the InChIKey of N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide?
The InChIKey is KBCJDARDFOCNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F2NO2S/c1-6-7-9-16(10-8-12(2,3)4)19(17,18)11-13(5,14)15/h6-11H2,1-5H3.
What are the key properties of N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide?
N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide has a molecular weight of 299.43 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(3,3-dimethylbutyl)-2,2-difluoropropane-1-sulfonamide is sourced from PubChem (CID 20870573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).