4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide

C9H16F3NO2S — CID 103707611

IUPAC4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide
SMILESCSCC(C)(O)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(15,6-16-2)5-13-7(14)3-4-9(10,11)12/h15H,3-6H2,1-2H3,(H,13,14)
InChIKeyUQLJJGXULHNJEZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.56
Rot. Bonds6

About 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide

4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide (PubChem CID 103707611) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide
PubChem CID103707611
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide
SMILESCSCC(C)(O)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(15,6-16-2)5-13-7(14)3-4-9(10,11)12/h15H,3-6H2,1-2H3,(H,13,14)
InChIKeyUQLJJGXULHNJEZ-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide (CID 103707611) is 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide is CSCC(C)(O)CNC(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide?
The InChIKey is UQLJJGXULHNJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-8(15,6-16-2)5-13-7(14)3-4-9(10,11)12/h15H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide?
4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide has a molecular weight of 259.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butanamide is sourced from PubChem (CID 103707611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).