1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene

C22H26ClF3O2 — CID 162566598

About 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene

1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene (PubChem CID 162566598) has the molecular formula C22H26ClF3O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene.

Molecular Properties

• Compound Name: 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene
• PubChem CID: 162566598
• Molecular Formula: C22H26ClF3O2
• Molecular Weight: 414.90 g/mol
• Exact Mass: 414.16
• IUPAC Name: 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene
• SMILES: C[C@@H](COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C22H26ClF3O2/c1-16(22(24,25)26)15-28-20-11-7-18(8-12-20)21(2,3)17-5-9-19(10-6-17)27-14-4-13-23/h5-12,16H,4,13-15H2,1-3H3/t16-/m0/s1
• InChIKey: UCLJZRQWPSPMGF-INIZCTEOSA-N
• XLogP: 6.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.90
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene?

The IUPAC name of 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene (CID 162566598) is 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene.

What is the SMILES notation for 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene?

The canonical SMILES for 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene is C[C@@H](COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1)C(F)(F)F.

What is the InChIKey of 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene?

The InChIKey is UCLJZRQWPSPMGF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26ClF3O2/c1-16(22(24,25)26)15-28-20-11-7-18(8-12-20)21(2,3)17-5-9-19(10-6-17)27-14-4-13-23/h5-12,16H,4,13-15H2,1-3H3/t16-/m0/s1.

What are the key properties of 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene?

1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene has a molecular weight of 414.90 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene is sourced from PubChem (CID 162566598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).