N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide

C12H24F3NO2S — CID 18736074

IUPACN-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H24F3NO2S/c1-5-6-8-16(9-7-11(2,3)4)19(17,18)10-12(13,14)15/h5-10H2,1-4H3
InChIKeyJIEYVDCGENNNFK-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.42
Rot. Bonds7

About N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide

N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide (PubChem CID 18736074) has the molecular formula C12H24F3NO2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide
PubChem CID18736074
Molecular FormulaC12H24F3NO2S
Molecular Weight303.39 g/mol
Exact Mass303.15
IUPAC NameN-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H24F3NO2S/c1-5-6-8-16(9-7-11(2,3)4)19(17,18)10-12(13,14)15/h5-10H2,1-4H3
InChIKeyJIEYVDCGENNNFK-UHFFFAOYSA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.42
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)-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide (CID 18736074) is N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide is CCCCN(CCC(C)(C)C)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide?
The InChIKey is JIEYVDCGENNNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NO2S/c1-5-6-8-16(9-7-11(2,3)4)19(17,18)10-12(13,14)15/h5-10H2,1-4H3.
What are the key properties of N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide?
N-butyl-N-(3,3-dimethylbutyl)-2,2,2-trifluoroethanesulfonamide has a molecular weight of 303.39 g/mol, XLogP of 3.42, 7 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)-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 18736074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).