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

C17H22F3NO2S — CID 91318901

IUPAC2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide
SMILESCOCCCCCSc1cccc(C=CCNC(=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)
InChIKeyKNYDVTSKDXUFFF-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.29
Rot. Bonds10

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

2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide (PubChem CID 91318901) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide
PubChem CID91318901
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Name2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide
SMILESCOCCCCCSc1cccc(C=CCNC(=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)
InChIKeyKNYDVTSKDXUFFF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide (CID 91318901) is 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide is COCCCCCSc1cccc(C=CCNC(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide?
The InChIKey is KNYDVTSKDXUFFF-UHFFFAOYSA-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).
What are the key properties of 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide?
2,2,2-trifluoro-N-[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-[3-[3-(5-methoxypentylsulfanyl)phenyl]prop-2-enyl]acetamide is sourced from PubChem (CID 91318901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).