(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene

C29H26F4O2 — CID 174500610

About (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene

(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (PubChem CID 174500610) has the molecular formula C29H26F4O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
• PubChem CID: 174500610
• Molecular Formula: C29H26F4O2
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.19
• IUPAC Name: (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
• SMILES: COc1cccc2c1c(OC)cc1c3c(ccc12)[C@H](CCc1ccc(F)c(C(F)(F)F)c1)CCC3
• InChI: InChI=1S/C29H26F4O2/c1-34-26-8-4-7-22-21-13-12-19-18(5-3-6-20(19)23(21)16-27(35-2)28(22)26)11-9-17-10-14-25(30)24(15-17)29(31,32)33/h4,7-8,10,12-16,18H,3,5-6,9,11H2,1-2H3/t18-/m0/s1
• InChIKey: AJIMJXVCBBZQTF-SFHVURJKSA-N
• XLogP: 8.22
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?

The IUPAC name of (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (CID 174500610) is (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.

What is the SMILES notation for (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?

The canonical SMILES for (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is COc1cccc2c1c(OC)cc1c3c(ccc12)[C@H](CCc1ccc(F)c(C(F)(F)F)c1)CCC3.

What is the InChIKey of (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?

The InChIKey is AJIMJXVCBBZQTF-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26F4O2/c1-34-26-8-4-7-22-21-13-12-19-18(5-3-6-20(19)23(21)16-27(35-2)28(22)26)11-9-17-10-14-25(30)24(15-17)29(31,32)33/h4,7-8,10,12-16,18H,3,5-6,9,11H2,1-2H3/t18-/m0/s1.

What are the key properties of (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?

(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene has a molecular weight of 482.52 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174500610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).