2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide

C25H25BrFNO2 — CID 22960545

IUPAC2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide
SMILESCc1cccc(CCN(C(=O)Cc2ccc(OCCBr)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C25H25BrFNO2/c1-19-3-2-4-20(17-19)13-15-28(23-9-7-22(27)8-10-23)25(29)18-21-5-11-24(12-6-21)30-16-14-26/h2-12,17H,13-16,18H2,1H3
InChIKeyIOMSAUCAUNPLJG-UHFFFAOYSA-N
MW470.38 g/mol
LogP5.73
Rot. Bonds9

About 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide

2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide (PubChem CID 22960545) has the molecular formula C25H25BrFNO2 and a molecular weight of 470.38 g/mol. Its IUPAC name is 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide
PubChem CID22960545
Molecular FormulaC25H25BrFNO2
Molecular Weight470.38 g/mol
Exact Mass469.11
IUPAC Name2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide
SMILESCc1cccc(CCN(C(=O)Cc2ccc(OCCBr)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C25H25BrFNO2/c1-19-3-2-4-20(17-19)13-15-28(23-9-7-22(27)8-10-23)25(29)18-21-5-11-24(12-6-21)30-16-14-26/h2-12,17H,13-16,18H2,1H3
InChIKeyIOMSAUCAUNPLJG-UHFFFAOYSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 55.73
H-Bond Donors ≤ 50
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-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide (CID 22960545) is 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide is Cc1cccc(CCN(C(=O)Cc2ccc(OCCBr)cc2)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide?
The InChIKey is IOMSAUCAUNPLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFNO2/c1-19-3-2-4-20(17-19)13-15-28(23-9-7-22(27)8-10-23)25(29)18-21-5-11-24(12-6-21)30-16-14-26/h2-12,17H,13-16,18H2,1H3.
What are the key properties of 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide?
2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide has a molecular weight of 470.38 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 22960545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).