2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide

C21H22BrClFNO — CID 18962889

IUPAC2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(C(=O)C(Br)c1ccccc1F)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C21H22BrClFNO/c1-14(2)13-25(21(3,4)15-8-7-9-16(23)12-15)20(26)19(22)17-10-5-6-11-18(17)24/h5-12,19H,1,13H2,2-4H3
InChIKeyNYNXSNKTWHVQBU-UHFFFAOYSA-N
MW438.77 g/mol
LogP6.26
Rot. Bonds6

About 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide

2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide (PubChem CID 18962889) has the molecular formula C21H22BrClFNO and a molecular weight of 438.77 g/mol. Its IUPAC name is 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide
PubChem CID18962889
Molecular FormulaC21H22BrClFNO
Molecular Weight438.77 g/mol
Exact Mass437.06
IUPAC Name2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(C(=O)C(Br)c1ccccc1F)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C21H22BrClFNO/c1-14(2)13-25(21(3,4)15-8-7-9-16(23)12-15)20(26)19(22)17-10-5-6-11-18(17)24/h5-12,19H,1,13H2,2-4H3
InChIKeyNYNXSNKTWHVQBU-UHFFFAOYSA-N
XLogP6.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide (CID 18962889) is 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(C(=O)C(Br)c1ccccc1F)C(C)(C)c1cccc(Cl)c1.
What is the InChIKey of 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is NYNXSNKTWHVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClFNO/c1-14(2)13-25(21(3,4)15-8-7-9-16(23)12-15)20(26)19(22)17-10-5-6-11-18(17)24/h5-12,19H,1,13H2,2-4H3.
What are the key properties of 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide?
2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 438.77 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3-chlorophenyl)propan-2-yl]-2-(2-fluorophenyl)-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 18962889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).