3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine

C28H28FNO2 — CID 121241704

About 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine

3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine (PubChem CID 121241704) has the molecular formula C28H28FNO2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine.

Molecular Properties

• Compound Name: 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine
• PubChem CID: 121241704
• Molecular Formula: C28H28FNO2
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.21
• IUPAC Name: 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine
• SMILES: CC1=C(c2ccccc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccccc21
• InChI: InChI=1S/C28H28FNO2/c1-20-25-9-5-6-10-26(25)32-28(27(20)22-7-3-2-4-8-22)23-11-13-24(14-12-23)31-16-15-30-18-21(17-29)19-30/h2-14,21,28H,15-19H2,1H3
• InChIKey: HZIXWJNHUOQKCX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine?

The IUPAC name of 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine (CID 121241704) is 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine.

What is the SMILES notation for 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine?

The canonical SMILES for 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine is CC1=C(c2ccccc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccccc21.

What is the InChIKey of 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine?

The InChIKey is HZIXWJNHUOQKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO2/c1-20-25-9-5-6-10-26(25)32-28(27(20)22-7-3-2-4-8-22)23-11-13-24(14-12-23)31-16-15-30-18-21(17-29)19-30/h2-14,21,28H,15-19H2,1H3.

What are the key properties of 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine?

3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine has a molecular weight of 429.54 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine is sourced from PubChem (CID 121241704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).