5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole

C23H18ClF3O4 — CID 14517012

About 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole

5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole (PubChem CID 14517012) has the molecular formula C23H18ClF3O4 and a molecular weight of 450.84 g/mol. Its IUPAC name is 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole.

Molecular Properties

• Compound Name: 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole
• PubChem CID: 14517012
• Molecular Formula: C23H18ClF3O4
• Molecular Weight: 450.84 g/mol
• Exact Mass: 450.08
• IUPAC Name: 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole
• SMILES: FC(F)(F)C(Cl)(COCc1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H18ClF3O4/c24-22(23(25,26)27,17-9-10-20-21(12-17)30-15-29-20)14-28-13-16-5-4-8-19(11-16)31-18-6-2-1-3-7-18/h1-12H,13-15H2
• InChIKey: RBMDIPMKYLXOOD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.84
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole?

The IUPAC name of 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole (CID 14517012) is 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole.

What is the SMILES notation for 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole?

The canonical SMILES for 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole is FC(F)(F)C(Cl)(COCc1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCO2.

What is the InChIKey of 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole?

The InChIKey is RBMDIPMKYLXOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3O4/c24-22(23(25,26)27,17-9-10-20-21(12-17)30-15-29-20)14-28-13-16-5-4-8-19(11-16)31-18-6-2-1-3-7-18/h1-12H,13-15H2.

What are the key properties of 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole?

5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole has a molecular weight of 450.84 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-1,3-benzodioxole is sourced from PubChem (CID 14517012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).