N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide

C7H14F3NO2S — CID 58468956

IUPACN-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H14F3NO2S/c1-6(2,3)4-5-11-14(12,13)7(8,9)10/h11H,4-5H2,1-3H3
InChIKeyNEEYMOPNKLHCRA-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.86
Rot. Bonds3

About N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide

N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 58468956) has the molecular formula C7H14F3NO2S and a molecular weight of 233.25 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID58468956
Molecular FormulaC7H14F3NO2S
Molecular Weight233.25 g/mol
Exact Mass233.07
IUPAC NameN-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H14F3NO2S/c1-6(2,3)4-5-11-14(12,13)7(8,9)10/h11H,4-5H2,1-3H3
InChIKeyNEEYMOPNKLHCRA-UHFFFAOYSA-N
XLogP1.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide (CID 58468956) is N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide is CC(C)(C)CCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is NEEYMOPNKLHCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO2S/c1-6(2,3)4-5-11-14(12,13)7(8,9)10/h11H,4-5H2,1-3H3.
What are the key properties of N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide?
N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 233.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 58468956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).