3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one

C13H12ClF2NO2 — CID 175811378

IUPAC3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)cc2)CC(F)F)CO1
InChIInChI=1S/C13H12ClF2NO2/c14-10-3-1-9(2-4-10)6-17(7-12(15)16)11-5-13(18)19-8-11/h1-5,12H,6-8H2
InChIKeyRYXHHUBETIEJMO-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.85
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one

3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one (PubChem CID 175811378) has the molecular formula C13H12ClF2NO2 and a molecular weight of 287.69 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
PubChem CID175811378
Molecular FormulaC13H12ClF2NO2
Molecular Weight287.69 g/mol
Exact Mass287.05
IUPAC Name3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)cc2)CC(F)F)CO1
InChIInChI=1S/C13H12ClF2NO2/c14-10-3-1-9(2-4-10)6-17(7-12(15)16)11-5-13(18)19-8-11/h1-5,12H,6-8H2
InChIKeyRYXHHUBETIEJMO-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one (CID 175811378) is 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one is O=C1C=C(N(Cc2ccc(Cl)cc2)CC(F)F)CO1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The InChIKey is RYXHHUBETIEJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO2/c14-10-3-1-9(2-4-10)6-17(7-12(15)16)11-5-13(18)19-8-11/h1-5,12H,6-8H2.
What are the key properties of 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one has a molecular weight of 287.69 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 3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one is sourced from PubChem (CID 175811378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).