2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate

C15H20F3NO3 — CID 169111918

IUPAC2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate
SMILESCC(C)CN(CC1=CCCC=C1)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-11(2)8-19(9-12-6-4-3-5-7-12)13(20)14(21)22-10-15(16,17)18/h4,6-7,11H,3,5,8-10H2,1-2H3
InChIKeyBFXXQCIYVNPFCM-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.85
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate (PubChem CID 169111918) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate
PubChem CID169111918
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate
SMILESCC(C)CN(CC1=CCCC=C1)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-11(2)8-19(9-12-6-4-3-5-7-12)13(20)14(21)22-10-15(16,17)18/h4,6-7,11H,3,5,8-10H2,1-2H3
InChIKeyBFXXQCIYVNPFCM-UHFFFAOYSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate 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 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate (CID 169111918) is 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate is CC(C)CN(CC1=CCCC=C1)C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate?
The InChIKey is BFXXQCIYVNPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-11(2)8-19(9-12-6-4-3-5-7-12)13(20)14(21)22-10-15(16,17)18/h4,6-7,11H,3,5,8-10H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate has a molecular weight of 319.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate is sourced from PubChem (CID 169111918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).