N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide

C11H11BrF3NOS — CID 67194859

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NOS/c1-18-6-10(17)16-5-7-2-3-8(12)4-9(7)11(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyNLPKWXCUMIEPKL-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.45
Rot. Bonds4

About N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide (PubChem CID 67194859) has the molecular formula C11H11BrF3NOS and a molecular weight of 342.18 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide
PubChem CID67194859
Molecular FormulaC11H11BrF3NOS
Molecular Weight342.18 g/mol
Exact Mass340.97
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NOS/c1-18-6-10(17)16-5-7-2-3-8(12)4-9(7)11(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyNLPKWXCUMIEPKL-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Acetamide, N-(p-bromobenzyl)-2-fluoro-
CID 198020
2-[(4-bromobenzyl)thio]-N-(1-phenylethyl)acetamide
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CID 556297
(R)-N-[1-(4-Bromo-phenyl)-ethyl]-2,2,2-trifluoro-acetamide
CID 20684326
N-(4-bromo-2-fluorobenzyl)acetamide
CID 58764031
N-(1-(4-bromo-2-fluorophenyl)ethyl)acetamide
CID 86244128
N-[1-(3-bromophenyl)-3,3-difluoropropyl]acetamide
CID 176437795
N-[(4,5-dibromo-2-methylphenyl)methyl]butanamide
CID 134856584
N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 17411384
N-[1-(4-bromophenyl)ethyl]-2,2,3,3,3-pentafluoropropanamide
CID 108092653
N-(4-bromo-2-methylphenethyl)-2,2,2-trifluoroacetamide
CID 18414351
N-(5-Bromo-2-fluorobenzyl)acetamide
CID 52201827

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide (CID 67194859) is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide is CSCC(=O)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide?
The InChIKey is NLPKWXCUMIEPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NOS/c1-18-6-10(17)16-5-7-2-3-8(12)4-9(7)11(13,14)15/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide?
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide has a molecular weight of 342.18 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 67194859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).