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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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).