N-methylsulfinyl-N-(trifluoromethyl)benzamide

C9H8F3NO2S — CID 154019100

IUPACN-methylsulfinyl-N-(trifluoromethyl)benzamide
SMILESCS(=O)N(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-16(15)13(9(10,11)12)8(14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyOGFOXINEBRCOLZ-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.94
Rot. Bonds2

About N-methylsulfinyl-N-(trifluoromethyl)benzamide

N-methylsulfinyl-N-(trifluoromethyl)benzamide (PubChem CID 154019100) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is N-methylsulfinyl-N-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methylsulfinyl-N-(trifluoromethyl)benzamide
PubChem CID154019100
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC NameN-methylsulfinyl-N-(trifluoromethyl)benzamide
SMILESCS(=O)N(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-16(15)13(9(10,11)12)8(14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyOGFOXINEBRCOLZ-UHFFFAOYSA-N
XLogP1.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfinyl-N-(trifluoromethyl)benzamide?
The IUPAC name of N-methylsulfinyl-N-(trifluoromethyl)benzamide (CID 154019100) is N-methylsulfinyl-N-(trifluoromethyl)benzamide.
What is the SMILES notation for N-methylsulfinyl-N-(trifluoromethyl)benzamide?
The canonical SMILES for N-methylsulfinyl-N-(trifluoromethyl)benzamide is CS(=O)N(C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of N-methylsulfinyl-N-(trifluoromethyl)benzamide?
The InChIKey is OGFOXINEBRCOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-16(15)13(9(10,11)12)8(14)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of N-methylsulfinyl-N-(trifluoromethyl)benzamide?
N-methylsulfinyl-N-(trifluoromethyl)benzamide has a molecular weight of 251.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfinyl-N-(trifluoromethyl)benzamide is sourced from PubChem (CID 154019100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).