(1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene

C32H18F10O — CID 145464214

About (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene

(1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 145464214) has the molecular formula C32H18F10O and a molecular weight of 608.48 g/mol. Its IUPAC name is (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

• Compound Name: (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene
• PubChem CID: 145464214
• Molecular Formula: C32H18F10O
• Molecular Weight: 608.48 g/mol
• Exact Mass: 608.12
• IUPAC Name: (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene
• SMILES: Fc1cc(OC(F)(F)c2c(F)cc(-c3c(F)cc([C@@]45C=CC(CC4)C5)cc3F)cc2F)ccc1-c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C32H18F10O/c33-21-13-19(1-2-20(21)16-7-26(38)30(40)27(39)8-16)43-32(41,42)29-24(36)9-17(10-25(29)37)28-22(34)11-18(12-23(28)35)31-5-3-15(14-31)4-6-31/h1-3,5,7-13,15H,4,6,14H2/t15?,31-/m0/s1
• InChIKey: KKFXBYRAYOCGLO-WSOBLLCPSA-N
• XLogP: 9.87
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.48
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene?

The IUPAC name of (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene (CID 145464214) is (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene.

What is the SMILES notation for (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene?

The canonical SMILES for (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene is Fc1cc(OC(F)(F)c2c(F)cc(-c3c(F)cc([C@@]45C=CC(CC4)C5)cc3F)cc2F)ccc1-c1cc(F)c(F)c(F)c1.

What is the InChIKey of (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene?

The InChIKey is KKFXBYRAYOCGLO-WSOBLLCPSA-N. The full InChI is InChI=1S/C32H18F10O/c33-21-13-19(1-2-20(21)16-7-26(38)30(40)27(39)8-16)43-32(41,42)29-24(36)9-17(10-25(29)37)28-22(34)11-18(12-23(28)35)31-5-3-15(14-31)4-6-31/h1-3,5,7-13,15H,4,6,14H2/t15?,31-/m0/s1.

What are the key properties of (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene?

(1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 608.48 g/mol, XLogP of 9.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 145464214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).