N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide

C13H17F2NO2S — CID 103769898

IUPACN-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide
SMILESO=C(CSCCc1ccccc1)NCC(O)C(F)F
InChIInChI=1S/C13H17F2NO2S/c14-13(15)11(17)8-16-12(18)9-19-7-6-10-4-2-1-3-5-10/h1-5,11,13,17H,6-9H2,(H,16,18)
InChIKeyWXWOYRJZPUFCDD-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.70
Rot. Bonds8

About N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide

N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide (PubChem CID 103769898) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide
PubChem CID103769898
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide
SMILESO=C(CSCCc1ccccc1)NCC(O)C(F)F
InChIInChI=1S/C13H17F2NO2S/c14-13(15)11(17)8-16-12(18)9-19-7-6-10-4-2-1-3-5-10/h1-5,11,13,17H,6-9H2,(H,16,18)
InChIKeyWXWOYRJZPUFCDD-UHFFFAOYSA-N
XLogP1.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.70
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-hydroxy-3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanamide
CID 106164880
N-(2-hydroxy-4-methylpentyl)-2-(2-phenylethylsulfanyl)acetamide
CID 103771004
N-(3-hydroxy-2-methylpropyl)-2-(2-phenylethylsulfanyl)acetamide
CID 65031542
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
N-(3,3-difluoro-2-hydroxypropyl)-2-phenylmethoxyacetamide
CID 103770216
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
N-(3,3-difluoro-2-hydroxypropyl)-3-pyridin-3-ylpropanamide
CID 103769874
methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
CID 60715884
(2S)-2-amino-N-(3,3-difluoro-2-hydroxypropyl)-3-phenylpropanamide
CID 103796488
N-(3,3-difluoro-2-hydroxypropyl)-3-(2-hydroxyphenyl)propanamide
CID 103770257
N-(3,3-difluoro-2-hydroxypropyl)-3-(4-methylphenyl)propanamide
CID 113258582
N-[(3-hydroxycyclopentyl)methyl]-2-(2-phenylethylsulfanyl)acetamide
CID 103280293

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide (CID 103769898) is N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide is O=C(CSCCc1ccccc1)NCC(O)C(F)F.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide?
The InChIKey is WXWOYRJZPUFCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c14-13(15)11(17)8-16-12(18)9-19-7-6-10-4-2-1-3-5-10/h1-5,11,13,17H,6-9H2,(H,16,18).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide?
N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide has a molecular weight of 289.35 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-2-(2-phenylethylsulfanyl)acetamide is sourced from PubChem (CID 103769898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).