2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide

C7H12F3NO2S — CID 103800905

IUPAC2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
SMILESO=C(NCCSCCCO)C(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)6(13)11-2-5-14-4-1-3-12/h12H,1-5H2,(H,11,13)
InChIKeyFXDCMPDXWAWHDD-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.78
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide

2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide (PubChem CID 103800905) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
PubChem CID103800905
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
SMILESO=C(NCCSCCCO)C(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)6(13)11-2-5-14-4-1-3-12/h12H,1-5H2,(H,11,13)
InChIKeyFXDCMPDXWAWHDD-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.78
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 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide (CID 103800905) is 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide is O=C(NCCSCCCO)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
The InChIKey is FXDCMPDXWAWHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c8-7(9,10)6(13)11-2-5-14-4-1-3-12/h12H,1-5H2,(H,11,13).
What are the key properties of 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide has a molecular weight of 231.24 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 103800905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).