2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide

C21H17BrCl2F3NOS — CID 118498594

IUPAC2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide
SMILESCc1cc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)CBr
InChIInChI=1S/C21H17BrCl2F3NOS/c1-12-4-13(2-3-14(12)10-28-19(29)9-22)15-8-20(30-11-15,21(25,26)27)16-5-17(23)7-18(24)6-16/h2-7,11H,8-10H2,1H3,(H,28,29)
InChIKeyCETQAERTBJHIJO-UHFFFAOYSA-N
MW539.24 g/mol
LogP7.25
Rot. Bonds5

About 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide

2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide (PubChem CID 118498594) has the molecular formula C21H17BrCl2F3NOS and a molecular weight of 539.24 g/mol. Its IUPAC name is 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide
PubChem CID118498594
Molecular FormulaC21H17BrCl2F3NOS
Molecular Weight539.24 g/mol
Exact Mass536.95
IUPAC Name2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide
SMILESCc1cc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)CBr
InChIInChI=1S/C21H17BrCl2F3NOS/c1-12-4-13(2-3-14(12)10-28-19(29)9-22)15-8-20(30-11-15,21(25,26)27)16-5-17(23)7-18(24)6-16/h2-7,11H,8-10H2,1H3,(H,28,29)
InChIKeyCETQAERTBJHIJO-UHFFFAOYSA-N
XLogP7.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.24
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide
CID 134221924
N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide
CID 71144711
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 73775811
(E)-N-(4-(3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl)benzyl)acetamide
CID 86675197
(E)-N-(2-Chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-3-(methylthio)propanamide
CID 86675203
N-cyclobutyl-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-benzamide
CID 90134358
N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide
CID 92045068
N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide
CID 118226754
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 118388830
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide
CID 118411266
N-[5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 118498539
N-[5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2,3-dihydro-1H-inden-1-yl]-2-methylpropanamide
CID 118498542

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide?
The IUPAC name of 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide (CID 118498594) is 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide?
The canonical SMILES for 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide is Cc1cc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)CBr.
What is the InChIKey of 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide?
The InChIKey is CETQAERTBJHIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2F3NOS/c1-12-4-13(2-3-14(12)10-28-19(29)9-22)15-8-20(30-11-15,21(25,26)27)16-5-17(23)7-18(24)6-16/h2-7,11H,8-10H2,1H3,(H,28,29).
What are the key properties of 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide?
2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide has a molecular weight of 539.24 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide is sourced from PubChem (CID 118498594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).