4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide

C13H16F3NO2S — CID 90581892

IUPAC4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide
SMILESCSc1ccc(C(O)CNC(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-20-10-4-2-9(3-5-10)11(18)8-17-12(19)6-7-13(14,15)16/h2-5,11,18H,6-8H2,1H3,(H,17,19)
InChIKeyFKDSPKQGTBMJNA-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.90
Rot. Bonds6

About 4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide

4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide (PubChem CID 90581892) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide
PubChem CID90581892
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide
SMILESCSc1ccc(C(O)CNC(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-20-10-4-2-9(3-5-10)11(18)8-17-12(19)6-7-13(14,15)16/h2-5,11,18H,6-8H2,1H3,(H,17,19)
InChIKeyFKDSPKQGTBMJNA-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.90
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-(4-methylsulfanylphenyl)ethyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide (CID 90581892) is 4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide is CSc1ccc(C(O)CNC(=O)CCC(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide?
The InChIKey is FKDSPKQGTBMJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-20-10-4-2-9(3-5-10)11(18)8-17-12(19)6-7-13(14,15)16/h2-5,11,18H,6-8H2,1H3,(H,17,19).
What are the key properties of 4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide?
4,4,4-trifluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]butanamide has a molecular weight of 307.34 g/mol, XLogP of 2.90, 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-(4-methylsulfanylphenyl)ethyl]butanamide is sourced from PubChem (CID 90581892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).