2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide

C13H18F2N2O2S — CID 43088935

IUPAC2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Nc1ccccc1SC(F)F
InChIInChI=1S/C13H18F2N2O2S/c1-9(12(18)16-7-8-19-2)17-10-5-3-4-6-11(10)20-13(14)15/h3-6,9,13,17H,7-8H2,1-2H3,(H,16,18)
InChIKeyWQBSAYDZQCHOTL-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.56
Rot. Bonds8

About 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide

2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide (PubChem CID 43088935) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide
PubChem CID43088935
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Nc1ccccc1SC(F)F
InChIInChI=1S/C13H18F2N2O2S/c1-9(12(18)16-7-8-19-2)17-10-5-3-4-6-11(10)20-13(14)15/h3-6,9,13,17H,7-8H2,1-2H3,(H,16,18)
InChIKeyWQBSAYDZQCHOTL-UHFFFAOYSA-N
XLogP2.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide
CID 43116631
N-(2-methoxyethyl)-2-(naphthalen-1-ylamino)propanamide
CID 43086869
2-(2-amino-3-methylanilino)-N-(2-methoxyethyl)propanamide
CID 114041348
2-(2-methylsulfanylanilino)-N-propylpropanamide
CID 113219250
2-(difluoromethylsulfanyl)-N-(2-methoxy-1-phenylethyl)aniline
CID 103463340
N-[2-[2-(difluoromethylsulfanyl)anilino]ethyl]acetamide
CID 107529067
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 113218177
2-(3-fluoro-4-methylanilino)-N-(2-methoxyethyl)propanamide
CID 43087306
N-(2-methoxyethyl)-2-(4-propan-2-yloxyanilino)propanamide
CID 43123159
1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 94818398
2-(2-bromo-3-chloroanilino)-N-(3-methoxypropyl)propanamide
CID 103479185
2-[2-(difluoromethoxy)anilino]-N-(3-methylbutyl)propanamide
CID 43244384

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide (CID 43088935) is 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)Nc1ccccc1SC(F)F.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide?
The InChIKey is WQBSAYDZQCHOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-9(12(18)16-7-8-19-2)17-10-5-3-4-6-11(10)20-13(14)15/h3-6,9,13,17H,7-8H2,1-2H3,(H,16,18).
What are the key properties of 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide?
2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide has a molecular weight of 304.36 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 43088935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).