3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide

C9H13F6NO2S — CID 106741503

IUPAC3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide
SMILESCSCC(C)(O)CNC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13F6NO2S/c1-7(18,4-19-2)3-16-6(17)5(8(10,11)12)9(13,14)15/h5,18H,3-4H2,1-2H3,(H,16,17)
InChIKeyOXZPBKVKKIGJBI-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.96
Rot. Bonds5

About 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide

3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide (PubChem CID 106741503) has the molecular formula C9H13F6NO2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide
PubChem CID106741503
Molecular FormulaC9H13F6NO2S
Molecular Weight313.26 g/mol
Exact Mass313.06
IUPAC Name3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide
SMILESCSCC(C)(O)CNC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13F6NO2S/c1-7(18,4-19-2)3-16-6(17)5(8(10,11)12)9(13,14)15/h5,18H,3-4H2,1-2H3,(H,16,17)
InChIKeyOXZPBKVKKIGJBI-UHFFFAOYSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide (CID 106741503) is 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide is CSCC(C)(O)CNC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide?
The InChIKey is OXZPBKVKKIGJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO2S/c1-7(18,4-19-2)3-16-6(17)5(8(10,11)12)9(13,14)15/h5,18H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide?
3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide has a molecular weight of 313.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 106741503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).