N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide

C8H17F2NO3S — CID 103844727

IUPACN-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide
SMILESCCC(CC)(CO)CNS(=O)(=O)C(F)F
InChIInChI=1S/C8H17F2NO3S/c1-3-8(4-2,6-12)5-11-15(13,14)7(9)10/h7,11-12H,3-6H2,1-2H3
InChIKeyPPQSWIULIHZUPE-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.93
Rot. Bonds7

About N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide

N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide (PubChem CID 103844727) has the molecular formula C8H17F2NO3S and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide
PubChem CID103844727
Molecular FormulaC8H17F2NO3S
Molecular Weight245.29 g/mol
Exact Mass245.09
IUPAC NameN-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide
SMILESCCC(CC)(CO)CNS(=O)(=O)C(F)F
InChIInChI=1S/C8H17F2NO3S/c1-3-8(4-2,6-12)5-11-15(13,14)7(9)10/h7,11-12H,3-6H2,1-2H3
InChIKeyPPQSWIULIHZUPE-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide (CID 103844727) is N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide is CCC(CC)(CO)CNS(=O)(=O)C(F)F.
What is the InChIKey of N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide?
The InChIKey is PPQSWIULIHZUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2NO3S/c1-3-8(4-2,6-12)5-11-15(13,14)7(9)10/h7,11-12H,3-6H2,1-2H3.
What are the key properties of N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide?
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide has a molecular weight of 245.29 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-2-(hydroxymethyl)butyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 103844727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).