4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide

C11H11BrF3NOS — CID 113352612

IUPAC4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide
SMILESCSCCNC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NOS/c1-18-5-4-16-10(17)8-3-2-7(12)6-9(8)11(13,14)15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyZUEFZFUGVBVCJX-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.56
Rot. Bonds4

About 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide

4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide (PubChem CID 113352612) has the molecular formula C11H11BrF3NOS and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide
PubChem CID113352612
Molecular FormulaC11H11BrF3NOS
Molecular Weight342.18 g/mol
Exact Mass340.97
IUPAC Name4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide
SMILESCSCCNC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NOS/c1-18-5-4-16-10(17)8-3-2-7(12)6-9(8)11(13,14)15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyZUEFZFUGVBVCJX-UHFFFAOYSA-N
XLogP3.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
4-bromo-N-(6-hydroxyhexyl)-2-(trifluoromethyl)benzamide
CID 103925383
4-bromo-N-(2-ethylsulfinylethyl)-2-(trifluoromethyl)benzamide
CID 103925011
4-bromo-2-methoxy-N-(2-methylsulfanylethyl)benzamide
CID 78987502
4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
CID 103925344
4-bromo-N-(2-but-3-enoxyethyl)-2-(trifluoromethyl)benzamide
CID 103925091
4-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)benzamide
CID 105343037
4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
4-bromo-N-[(1-propylcyclopropyl)methyl]-2-(trifluoromethyl)benzamide
CID 103925064

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide (CID 113352612) is 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide is CSCCNC(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide?
The InChIKey is ZUEFZFUGVBVCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NOS/c1-18-5-4-16-10(17)8-3-2-7(12)6-9(8)11(13,14)15/h2-3,6H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide?
4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide has a molecular weight of 342.18 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 113352612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).