2-butoxy-3,3,3-trifluoro-2-phenylpropanamide

C13H16F3NO2 — CID 71082105

IUPAC2-butoxy-3,3,3-trifluoro-2-phenylpropanamide
SMILESCCCCOC(C(N)=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-3-9-19-12(11(17)18,13(14,15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,17,18)
InChIKeyJDIHUDJLWUKTGX-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.75
Rot. Bonds6

About 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide

2-butoxy-3,3,3-trifluoro-2-phenylpropanamide (PubChem CID 71082105) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide.

Molecular Properties

Compound Name2-butoxy-3,3,3-trifluoro-2-phenylpropanamide
PubChem CID71082105
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-butoxy-3,3,3-trifluoro-2-phenylpropanamide
SMILESCCCCOC(C(N)=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-3-9-19-12(11(17)18,13(14,15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,17,18)
InChIKeyJDIHUDJLWUKTGX-UHFFFAOYSA-N
XLogP2.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide?
The IUPAC name of 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide (CID 71082105) is 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide.
What is the SMILES notation for 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide?
The canonical SMILES for 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide is CCCCOC(C(N)=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide?
The InChIKey is JDIHUDJLWUKTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-3-9-19-12(11(17)18,13(14,15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,17,18).
What are the key properties of 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide?
2-butoxy-3,3,3-trifluoro-2-phenylpropanamide has a molecular weight of 275.27 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3,3,3-trifluoro-2-phenylpropanamide is sourced from PubChem (CID 71082105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).