[3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone

C22H21F3INO — CID 58222195

About [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone

[3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone (PubChem CID 58222195) has the molecular formula C22H21F3INO and a molecular weight of 499.31 g/mol. Its IUPAC name is [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
• PubChem CID: 58222195
• Molecular Formula: C22H21F3INO
• Molecular Weight: 499.31 g/mol
• Exact Mass: 499.06
• IUPAC Name: [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(CCC2CC2)C1
• InChI: InChI=1S/C22H21F3INO/c23-19-8-7-17(22(28)27-11-14(12-27)4-3-13-1-2-13)18(21(19)25)9-15-5-6-16(26)10-20(15)24/h5-8,10,13-14H,1-4,9,11-12H2
• InChIKey: YJDULCCDUUSAII-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.31
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?

The IUPAC name of [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone (CID 58222195) is [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone.

What is the SMILES notation for [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?

The canonical SMILES for [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone is O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(CCC2CC2)C1.

What is the InChIKey of [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?

The InChIKey is YJDULCCDUUSAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3INO/c23-19-8-7-17(22(28)27-11-14(12-27)4-3-13-1-2-13)18(21(19)25)9-15-5-6-16(26)10-20(15)24/h5-8,10,13-14H,1-4,9,11-12H2.

What are the key properties of [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?

[3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone has a molecular weight of 499.31 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone is sourced from PubChem (CID 58222195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).