N-(1,1-difluoro-2-methylsulfinylethyl)benzamide

C10H11F2NO2S — CID 170534908

IUPACN-(1,1-difluoro-2-methylsulfinylethyl)benzamide
SMILESCS(=O)CC(F)(F)NC(=O)c1ccccc1
InChIInChI=1S/C10H11F2NO2S/c1-16(15)7-10(11,12)13-9(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)
InChIKeyJATWGRVGVXIHDH-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.39
Rot. Bonds4

About N-(1,1-difluoro-2-methylsulfinylethyl)benzamide

N-(1,1-difluoro-2-methylsulfinylethyl)benzamide (PubChem CID 170534908) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is N-(1,1-difluoro-2-methylsulfinylethyl)benzamide.

Molecular Properties

Compound NameN-(1,1-difluoro-2-methylsulfinylethyl)benzamide
PubChem CID170534908
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC NameN-(1,1-difluoro-2-methylsulfinylethyl)benzamide
SMILESCS(=O)CC(F)(F)NC(=O)c1ccccc1
InChIInChI=1S/C10H11F2NO2S/c1-16(15)7-10(11,12)13-9(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)
InChIKeyJATWGRVGVXIHDH-UHFFFAOYSA-N
XLogP1.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 40534992
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
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N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
benzoic acid;sulfurous acid
CID 67918797
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
N-(trifluoromethylcarbamoyl)benzamide
CID 154349389
N-(2-sulfonylethyl)benzamide
CID 151291647
N-[(2S)-2-amino-1-oxopropan-2-yl]benzamide
CID 174758628
N-tert-butylsulfinylbenzamide
CID 132577601
1-methylsulfinyl-2-phenylpropan-2-ol
CID 15013398

Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoro-2-methylsulfinylethyl)benzamide?
The IUPAC name of N-(1,1-difluoro-2-methylsulfinylethyl)benzamide (CID 170534908) is N-(1,1-difluoro-2-methylsulfinylethyl)benzamide.
What is the SMILES notation for N-(1,1-difluoro-2-methylsulfinylethyl)benzamide?
The canonical SMILES for N-(1,1-difluoro-2-methylsulfinylethyl)benzamide is CS(=O)CC(F)(F)NC(=O)c1ccccc1.
What is the InChIKey of N-(1,1-difluoro-2-methylsulfinylethyl)benzamide?
The InChIKey is JATWGRVGVXIHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c1-16(15)7-10(11,12)13-9(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of N-(1,1-difluoro-2-methylsulfinylethyl)benzamide?
N-(1,1-difluoro-2-methylsulfinylethyl)benzamide has a molecular weight of 247.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoro-2-methylsulfinylethyl)benzamide is sourced from PubChem (CID 170534908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).