N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide

C8H13F3N2O2S — CID 83058902

IUPACN-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-7(2,6-12)13-16(14,15)5-3-4-8(9,10)11/h13H,3-5H2,1-2H3
InChIKeyUNXACIUJVLRVBQ-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.55
Rot. Bonds5

About N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058902) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058902
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC NameN-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-7(2,6-12)13-16(14,15)5-3-4-8(9,10)11/h13H,3-5H2,1-2H3
InChIKeyUNXACIUJVLRVBQ-UHFFFAOYSA-N
XLogP1.55
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058902) is N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide is CC(C)(C#N)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is UNXACIUJVLRVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c1-7(2,6-12)13-16(14,15)5-3-4-8(9,10)11/h13H,3-5H2,1-2H3.
What are the key properties of N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 258.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).