2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide

C17H24F3NO2S — CID 89209554

IUPAC2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide
SMILESCCCC(O)(CCC)c1cccc(SCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2S/c1-3-8-16(23,9-4-2)13-6-5-7-14(12-13)24-11-10-21-15(22)17(18,19)20/h5-7,12,23H,3-4,8-11H2,1-2H3,(H,21,22)
InChIKeyXUTKKYCERZVAHD-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.24
Rot. Bonds9

About 2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide

2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide (PubChem CID 89209554) has the molecular formula C17H24F3NO2S and a molecular weight of 363.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide
PubChem CID89209554
Molecular FormulaC17H24F3NO2S
Molecular Weight363.45 g/mol
Exact Mass363.15
IUPAC Name2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide
SMILESCCCC(O)(CCC)c1cccc(SCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2S/c1-3-8-16(23,9-4-2)13-6-5-7-14(12-13)24-11-10-21-15(22)17(18,19)20/h5-7,12,23H,3-4,8-11H2,1-2H3,(H,21,22)
InChIKeyXUTKKYCERZVAHD-UHFFFAOYSA-N
XLogP4.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.24
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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Related Compounds

2,2,2-trifluoro-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 71411756
N-[(E)-3-(3-butylsulfanylphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
CID 59280933
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide
CID 87082531
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
2,2,2-trifluoro-N-(2-methylsulfonylsulfanylethyl)acetamide
CID 23401497
3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide
CID 87519595
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
CID 132673780
N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
CID 67991880
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61011878

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide (CID 89209554) is 2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide is CCCC(O)(CCC)c1cccc(SCCNC(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide?
The InChIKey is XUTKKYCERZVAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2S/c1-3-8-16(23,9-4-2)13-6-5-7-14(12-13)24-11-10-21-15(22)17(18,19)20/h5-7,12,23H,3-4,8-11H2,1-2H3,(H,21,22).
What are the key properties of 2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide?
2,2,2-trifluoro-N-[2-[3-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide has a molecular weight of 363.45 g/mol, XLogP of 4.24, 9 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-(4-hydroxyheptan-4-yl)phenyl]sulfanylethyl]acetamide is sourced from PubChem (CID 89209554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).