(4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H33F5O — CID 20809174

About (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809174) has the molecular formula C28H33F5O and a molecular weight of 480.56 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20809174
• Molecular Formula: C28H33F5O
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.25
• IUPAC Name: (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)(F)C(F)F)cc4)c(F)c3)CC[C@@H]2C1
• InChI: InChI=1S/C28H33F5O/c1-2-3-4-18-5-6-21-16-22(8-7-20(21)15-18)23-11-14-25(26(29)17-23)19-9-12-24(13-10-19)34-28(32,33)27(30)31/h9-14,17-18,20-22,27H,2-8,15-16H2,1H3/t18?,20-,21-,22-/m1/s1
• InChIKey: PDKCYFMNQCQOHW-BADLGMOZSA-N
• XLogP: 9.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809174) is (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)(F)C(F)F)cc4)c(F)c3)CC[C@@H]2C1.

What is the InChIKey of (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is PDKCYFMNQCQOHW-BADLGMOZSA-N. The full InChI is InChI=1S/C28H33F5O/c1-2-3-4-18-5-6-21-16-22(8-7-20(21)15-18)23-11-14-25(26(29)17-23)19-9-12-24(13-10-19)34-28(32,33)27(30)31/h9-14,17-18,20-22,27H,2-8,15-16H2,1H3/t18?,20-,21-,22-/m1/s1.

What are the key properties of (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

(4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 480.56 g/mol, XLogP of 9.22, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).