1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one

C13H12F5NO — CID 137499385

IUPAC1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2ccc(F)cc2F)C1
InChIInChI=1S/C13H12F5NO/c14-9-1-2-10(11(15)5-9)8-6-19(7-8)12(20)3-4-13(16,17)18/h1-2,5,8H,3-4,6-7H2
InChIKeyUKBBFZZEVJYSDE-UHFFFAOYSA-N
MW293.24 g/mol
LogP3.23
Rot. Bonds3

About 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 137499385) has the molecular formula C13H12F5NO and a molecular weight of 293.24 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID137499385
Molecular FormulaC13H12F5NO
Molecular Weight293.24 g/mol
Exact Mass293.08
IUPAC Name1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(c2ccc(F)cc2F)C1
InChIInChI=1S/C13H12F5NO/c14-9-1-2-10(11(15)5-9)8-6-19(7-8)12(20)3-4-13(16,17)18/h1-2,5,8H,3-4,6-7H2
InChIKeyUKBBFZZEVJYSDE-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-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 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 137499385) is 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CC(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is UKBBFZZEVJYSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO/c14-9-1-2-10(11(15)5-9)8-6-19(7-8)12(20)3-4-13(16,17)18/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 293.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 137499385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).