2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide

C17H22F3NO2S — CID 86640886

IUPAC2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide
SMILESCOCCCCCSc1cccc(/C=C/CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2S/c1-23-11-3-2-4-12-24-15-9-5-7-14(13-15)8-6-10-21-16(22)17(18,19)20/h5-9,13H,2-4,10-12H2,1H3,(H,21,22)/b8-6+
InChIKeyKNYDVTSKDXUFFF-SOFGYWHQSA-N
MW361.43 g/mol
LogP4.29
Rot. Bonds10

About 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide

2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide (PubChem CID 86640886) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide
PubChem CID86640886
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Name2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide
SMILESCOCCCCCSc1cccc(/C=C/CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2S/c1-23-11-3-2-4-12-24-15-9-5-7-14(13-15)8-6-10-21-16(22)17(18,19)20/h5-9,13H,2-4,10-12H2,1H3,(H,21,22)/b8-6+
InChIKeyKNYDVTSKDXUFFF-SOFGYWHQSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(ethylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591998
2-[3-(Trifluoromethyl)phenyl]sulfanylmorpholin-3-one
CID 10826366
N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfanyl]propanamide
CID 1815577
N-(3-ethoxypropyl)-3-[(4-methylphenyl)sulfanyl]propanamide
CID 1815786
N-(2-methoxyethyl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 2272037
N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 53328757
2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 53328758
2,2,2-trifluoro-N-(2-(3-(3-hydroxy-3-propylhex-1-ynyl)phenylthio)ethyl)acetamide
CID 57608364
2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]sulfinylethyl]acetamide
CID 57608428
N-[(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 59280853
N-[(E)-3-[3-(cyclopentylmethylsulfanyl)phenyl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 59280912
N-[(E)-3-(3-butylsulfinylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
CID 59280924

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide (CID 86640886) is 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide is COCCCCCSc1cccc(/C=C/CNC(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide?
The InChIKey is KNYDVTSKDXUFFF-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-23-11-3-2-4-12-24-15-9-5-7-14(13-15)8-6-10-21-16(22)17(18,19)20/h5-9,13H,2-4,10-12H2,1H3,(H,21,22)/b8-6+.
What are the key properties of 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide?
2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide has a molecular weight of 361.43 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(E)-3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide is sourced from PubChem (CID 86640886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).