2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide

C9H15F4NO2S — CID 88867261

IUPAC2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide
SMILESCSCCCNC(=O)C(F)(C(C)O)C(F)(F)F
InChIInChI=1S/C9H15F4NO2S/c1-6(15)8(10,9(11,12)13)7(16)14-4-3-5-17-2/h6,15H,3-5H2,1-2H3,(H,14,16)
InChIKeyWKNGWVJADNCHAV-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.51
Rot. Bonds6

About 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide

2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide (PubChem CID 88867261) has the molecular formula C9H15F4NO2S and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide.

Molecular Properties

Compound Name2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide
PubChem CID88867261
Molecular FormulaC9H15F4NO2S
Molecular Weight277.28 g/mol
Exact Mass277.08
IUPAC Name2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide
SMILESCSCCCNC(=O)C(F)(C(C)O)C(F)(F)F
InChIInChI=1S/C9H15F4NO2S/c1-6(15)8(10,9(11,12)13)7(16)14-4-3-5-17-2/h6,15H,3-5H2,1-2H3,(H,14,16)
InChIKeyWKNGWVJADNCHAV-UHFFFAOYSA-N
XLogP1.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide?
The IUPAC name of 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide (CID 88867261) is 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide.
What is the SMILES notation for 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide?
The canonical SMILES for 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide is CSCCCNC(=O)C(F)(C(C)O)C(F)(F)F.
What is the InChIKey of 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide?
The InChIKey is WKNGWVJADNCHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F4NO2S/c1-6(15)8(10,9(11,12)13)7(16)14-4-3-5-17-2/h6,15H,3-5H2,1-2H3,(H,14,16).
What are the key properties of 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide?
2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide has a molecular weight of 277.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide is sourced from PubChem (CID 88867261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).