2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole

C13H14F3NO — CID 18800879

IUPAC2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
SMILESCOC1=NC(Cc2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO/c1-18-12-8-10(13(14,15)16)11(17-12)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeyVVXDGVPAYDKHBM-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.22
Rot. Bonds2

About 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole

2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole (PubChem CID 18800879) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
PubChem CID18800879
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
SMILESCOC1=NC(Cc2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO/c1-18-12-8-10(13(14,15)16)11(17-12)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeyVVXDGVPAYDKHBM-UHFFFAOYSA-N
XLogP3.22
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole 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-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole (CID 18800879) is 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole is COC1=NC(Cc2ccccc2)C(C(F)(F)F)C1.
What is the InChIKey of 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is VVXDGVPAYDKHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-18-12-8-10(13(14,15)16)11(17-12)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3.
What are the key properties of 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole?
2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 257.25 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methoxy-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 18800879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).