2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone

C11H12F3NO2 — CID 116591018

IUPAC2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESNCCOCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-8(2-4-9)10(16)7-17-6-5-15/h1-4H,5-7,15H2
InChIKeyPDFPCQQVFLIJNH-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.86
Rot. Bonds5

About 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone

2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 116591018) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID116591018
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESNCCOCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-8(2-4-9)10(16)7-17-6-5-15/h1-4H,5-7,15H2
InChIKeyPDFPCQQVFLIJNH-UHFFFAOYSA-N
XLogP1.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone (CID 116591018) is 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone is NCCOCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is PDFPCQQVFLIJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-8(2-4-9)10(16)7-17-6-5-15/h1-4H,5-7,15H2.
What are the key properties of 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone?
2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 247.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 116591018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).