N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide

C9H15F3N2O2S — CID 83058076

IUPACN-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)C(C#N)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-7(2)8(6-13)14-17(15,16)5-3-4-9(10,11)12/h7-8,14H,3-5H2,1-2H3
InChIKeyXUYAYEOXAPQHMH-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.80
Rot. Bonds6

About N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058076) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058076
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC NameN-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(C)C(C#N)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-7(2)8(6-13)14-17(15,16)5-3-4-9(10,11)12/h7-8,14H,3-5H2,1-2H3
InChIKeyXUYAYEOXAPQHMH-UHFFFAOYSA-N
XLogP1.80
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058076) is N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(C)C(C#N)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is XUYAYEOXAPQHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c1-7(2)8(6-13)14-17(15,16)5-3-4-9(10,11)12/h7-8,14H,3-5H2,1-2H3.
What are the key properties of N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 272.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-methylpropyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).