3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal

C20H20F2N2O2 — CID 137468536

IUPAC3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal
SMILESCNC1(CCC=O)CN(C(=O)c2c(F)cc(-c3ccccc3)cc2F)C1
InChIInChI=1S/C20H20F2N2O2/c1-23-20(8-5-9-25)12-24(13-20)19(26)18-16(21)10-15(11-17(18)22)14-6-3-2-4-7-14/h2-4,6-7,9-11,23H,5,8,12-13H2,1H3
InChIKeyVLLYQUJZELXYOZ-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.02
Rot. Bonds6

About 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal

3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal (PubChem CID 137468536) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal.

Molecular Properties

Compound Name3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal
PubChem CID137468536
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal
SMILESCNC1(CCC=O)CN(C(=O)c2c(F)cc(-c3ccccc3)cc2F)C1
InChIInChI=1S/C20H20F2N2O2/c1-23-20(8-5-9-25)12-24(13-20)19(26)18-16(21)10-15(11-17(18)22)14-6-3-2-4-7-14/h2-4,6-7,9-11,23H,5,8,12-13H2,1H3
InChIKeyVLLYQUJZELXYOZ-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal?
The IUPAC name of 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal (CID 137468536) is 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal.
What is the SMILES notation for 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal?
The canonical SMILES for 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal is CNC1(CCC=O)CN(C(=O)c2c(F)cc(-c3ccccc3)cc2F)C1.
What is the InChIKey of 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal?
The InChIKey is VLLYQUJZELXYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-23-20(8-5-9-25)12-24(13-20)19(26)18-16(21)10-15(11-17(18)22)14-6-3-2-4-7-14/h2-4,6-7,9-11,23H,5,8,12-13H2,1H3.
What are the key properties of 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal?
3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal has a molecular weight of 358.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-difluoro-4-phenylbenzoyl)-3-(methylamino)azetidin-3-yl]propanal is sourced from PubChem (CID 137468536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).