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

C21H19BrCl2F3NOS — CID 123215760

IUPAC2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide
SMILESCc1cc(C2CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)CBr
InChIInChI=1S/C21H19BrCl2F3NOS/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/h2-7,15H,8-11H2,1H3,(H,28,29)
InChIKeyRHOFYQAQQGLNCM-UHFFFAOYSA-N
MW541.26 g/mol
LogP6.99
Rot. Bonds5

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

2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide (PubChem CID 123215760) has the molecular formula C21H19BrCl2F3NOS and a molecular weight of 541.26 g/mol. Its IUPAC name is 2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide
PubChem CID123215760
Molecular FormulaC21H19BrCl2F3NOS
Molecular Weight541.26 g/mol
Exact Mass538.97
IUPAC Name2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide
SMILESCc1cc(C2CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)CBr
InChIInChI=1S/C21H19BrCl2F3NOS/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/h2-7,15H,8-11H2,1H3,(H,28,29)
InChIKeyRHOFYQAQQGLNCM-UHFFFAOYSA-N
XLogP6.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.26
LogP ≤ 56.99
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-[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
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
N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide
CID 118498545
N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide
CID 118498551
2-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide
CID 118498580
N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide
CID 118498581
2-bromo-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]acetamide
CID 118498594
N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
CID 118498612
N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide
CID 118498726

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide?
The IUPAC name of 2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide (CID 123215760) is 2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide?
The canonical SMILES for 2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide is Cc1cc(C2CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)CBr.
What is the InChIKey of 2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide?
The InChIKey is RHOFYQAQQGLNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2F3NOS/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/h2-7,15H,8-11H2,1H3,(H,28,29).
What are the key properties of 2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide?
2-bromo-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide has a molecular weight of 541.26 g/mol, XLogP of 6.99, 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-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)thiolan-3-yl]-2-methylphenyl]methyl]acetamide is sourced from PubChem (CID 123215760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).