3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one

C13H13F2NO2 — CID 172557430

IUPAC3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccccc2)CC(F)F)CO1
InChIInChI=1S/C13H13F2NO2/c14-12(15)8-16(11-6-13(17)18-9-11)7-10-4-2-1-3-5-10/h1-6,12H,7-9H2
InChIKeyHGABKXYIXPDCPO-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.19
Rot. Bonds5

About 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one

3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one (PubChem CID 172557430) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one
PubChem CID172557430
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccccc2)CC(F)F)CO1
InChIInChI=1S/C13H13F2NO2/c14-12(15)8-16(11-6-13(17)18-9-11)7-10-4-2-1-3-5-10/h1-6,12H,7-9H2
InChIKeyHGABKXYIXPDCPO-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one 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 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one?
The IUPAC name of 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one (CID 172557430) is 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one.
What is the SMILES notation for 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one?
The canonical SMILES for 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one is O=C1C=C(N(Cc2ccccc2)CC(F)F)CO1.
What is the InChIKey of 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one?
The InChIKey is HGABKXYIXPDCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c14-12(15)8-16(11-6-13(17)18-9-11)7-10-4-2-1-3-5-10/h1-6,12H,7-9H2.
What are the key properties of 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one?
3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one has a molecular weight of 253.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one is sourced from PubChem (CID 172557430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).