2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol

C28H31ClF3NO2 — CID 69253878

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol (PubChem CID 69253878) has the molecular formula C28H31ClF3NO2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol
• PubChem CID: 69253878
• Molecular Formula: C28H31ClF3NO2
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol
• SMILES: CC(CN(CCCOc1cccc(CCO)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
• InChI: InChI=1S/C28H31ClF3NO2/c1-21(23-9-3-2-4-10-23)19-33(20-24-11-6-13-26(27(24)29)28(30,31)32)15-7-17-35-25-12-5-8-22(18-25)14-16-34/h2-6,8-13,18,21,34H,7,14-17,19-20H2,1H3
• InChIKey: XKGLYLLWGYOIGA-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol (CID 69253878) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol is CC(CN(CCCOc1cccc(CCO)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol?

The InChIKey is XKGLYLLWGYOIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3NO2/c1-21(23-9-3-2-4-10-23)19-33(20-24-11-6-13-26(27(24)29)28(30,31)32)15-7-17-35-25-12-5-8-22(18-25)14-16-34/h2-6,8-13,18,21,34H,7,14-17,19-20H2,1H3.

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol has a molecular weight of 506.01 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol is sourced from PubChem (CID 69253878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).