(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide

C12H14F3NO2S — CID 9179648

IUPAC(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide
SMILESCSc1ccc(NC(=O)C[C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-11(18,12(13,14)15)7-10(17)16-8-3-5-9(19-2)6-4-8/h3-6,18H,7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyCEFSXFWHYJFCEQ-LLVKDONJSA-N
MW293.31 g/mol
LogP3.05
Rot. Bonds4

About (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide

(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide (PubChem CID 9179648) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide
PubChem CID9179648
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide
SMILESCSc1ccc(NC(=O)C[C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-11(18,12(13,14)15)7-10(17)16-8-3-5-9(19-2)6-4-8/h3-6,18H,7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyCEFSXFWHYJFCEQ-LLVKDONJSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide?
The IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide (CID 9179648) is (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide is CSc1ccc(NC(=O)C[C@@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide?
The InChIKey is CEFSXFWHYJFCEQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-11(18,12(13,14)15)7-10(17)16-8-3-5-9(19-2)6-4-8/h3-6,18H,7H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide?
(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide has a molecular weight of 293.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(4-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 9179648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).