2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

C16H18Cl2F3NO3 — CID 86885112

IUPAC2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=O)c1ccc(Cl)c(Cl)c1OCC(=O)N(CC(C)C)CC(F)(F)F
InChIInChI=1S/C16H18Cl2F3NO3/c1-9(2)6-22(8-16(19,20)21)13(24)7-25-15-11(10(3)23)4-5-12(17)14(15)18/h4-5,9H,6-8H2,1-3H3
InChIKeyASJYYXZLONSHNX-UHFFFAOYSA-N
MW400.22 g/mol
LogP4.62
Rot. Bonds7

About 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 86885112) has the molecular formula C16H18Cl2F3NO3 and a molecular weight of 400.22 g/mol. Its IUPAC name is 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID86885112
Molecular FormulaC16H18Cl2F3NO3
Molecular Weight400.22 g/mol
Exact Mass399.06
IUPAC Name2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=O)c1ccc(Cl)c(Cl)c1OCC(=O)N(CC(C)C)CC(F)(F)F
InChIInChI=1S/C16H18Cl2F3NO3/c1-9(2)6-22(8-16(19,20)21)13(24)7-25-15-11(10(3)23)4-5-12(17)14(15)18/h4-5,9H,6-8H2,1-3H3
InChIKeyASJYYXZLONSHNX-UHFFFAOYSA-N
XLogP4.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 60779660
2-(1,3-benzodioxol-5-yloxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78901000
N-(2-methylpropyl)-2-(4-pyridin-2-yloxyphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78877751
2-(5-fluoro-2-nitrophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 87018491
1-(3,4-dichloro-2-phenylmethoxyphenyl)ethanone
CID 14203026
3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 62230601
2-[2-(aminomethyl)phenyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 81312040
3-amino-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 60947544
2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86998537
2-tert-butylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78877747
2,2,2-trifluoro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 63374882
2-methyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 114897580

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 86885112) is 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is CC(=O)c1ccc(Cl)c(Cl)c1OCC(=O)N(CC(C)C)CC(F)(F)F.
What is the InChIKey of 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ASJYYXZLONSHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2F3NO3/c1-9(2)6-22(8-16(19,20)21)13(24)7-25-15-11(10(3)23)4-5-12(17)14(15)18/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 400.22 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetyl-2,3-dichlorophenoxy)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 86885112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).