6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol

C32H37F3O3 — CID 177300031

About 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol

6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol (PubChem CID 177300031) has the molecular formula C32H37F3O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol.

Molecular Properties

• Compound Name: 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol
• PubChem CID: 177300031
• Molecular Formula: C32H37F3O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol
• SMILES: CC(C)(C)Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OC(CCCCO)C(F)(F)F)cc1
• InChI: InChI=1S/C32H37F3O3/c1-31(2,3)38-26-17-19-28-24(21-26)14-18-27(22-9-5-4-6-10-22)30(28)23-12-15-25(16-13-23)37-29(32(33,34)35)11-7-8-20-36/h4-6,9-10,12-13,15-17,19,21,27,29-30,36H,7-8,11,14,18,20H2,1-3H3/t27-,29?,30+/m1/s1
• InChIKey: YBDFRVUPKYEYGM-ZFOUTQHZSA-N
• XLogP: 8.20
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	8.20
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 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol?

The IUPAC name of 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol (CID 177300031) is 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol.

What is the SMILES notation for 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol?

The canonical SMILES for 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol is CC(C)(C)Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OC(CCCCO)C(F)(F)F)cc1.

What is the InChIKey of 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol?

The InChIKey is YBDFRVUPKYEYGM-ZFOUTQHZSA-N. The full InChI is InChI=1S/C32H37F3O3/c1-31(2,3)38-26-17-19-28-24(21-26)14-18-27(22-9-5-4-6-10-22)30(28)23-12-15-25(16-13-23)37-29(32(33,34)35)11-7-8-20-36/h4-6,9-10,12-13,15-17,19,21,27,29-30,36H,7-8,11,14,18,20H2,1-3H3/t27-,29?,30+/m1/s1.

What are the key properties of 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol?

6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol has a molecular weight of 526.64 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol is sourced from PubChem (CID 177300031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).