N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane

C12H26F3NO2S — CID 158078915

IUPACN-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane
SMILESC.CCCN(CCC(C)(C)C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C11H22F3NO2S.CH4/c1-5-7-15(8-6-10(2,3)4)18(16,17)9-11(12,13)14;/h5-9H2,1-4H3;1H4
InChIKeyFMSCYSJUHIKJSR-UHFFFAOYSA-N
MW305.41 g/mol
LogP3.66
Rot. Bonds6

About N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane

N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane (PubChem CID 158078915) has the molecular formula C12H26F3NO2S and a molecular weight of 305.41 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane
PubChem CID158078915
Molecular FormulaC12H26F3NO2S
Molecular Weight305.41 g/mol
Exact Mass305.16
IUPAC NameN-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane
SMILESC.CCCN(CCC(C)(C)C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C11H22F3NO2S.CH4/c1-5-7-15(8-6-10(2,3)4)18(16,17)9-11(12,13)14;/h5-9H2,1-4H3;1H4
InChIKeyFMSCYSJUHIKJSR-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane?
The IUPAC name of N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane (CID 158078915) is N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane?
The canonical SMILES for N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane is C.CCCN(CCC(C)(C)C)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane?
The InChIKey is FMSCYSJUHIKJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NO2S.CH4/c1-5-7-15(8-6-10(2,3)4)18(16,17)9-11(12,13)14;/h5-9H2,1-4H3;1H4.
What are the key properties of N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane?
N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane has a molecular weight of 305.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2,2,2-trifluoro-N-propylethanesulfonamide;methane is sourced from PubChem (CID 158078915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).