(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H27F5O — CID 20808919

About (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20808919) has the molecular formula C25H27F5O and a molecular weight of 438.48 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20808919
• Molecular Formula: C25H27F5O
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.20
• IUPAC Name: (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(OC(F)F)c(F)c4)c(F)c3)CC[C@@H]2C1
• InChI: InChI=1S/C25H27F5O/c1-2-14-3-4-16-10-17(6-5-15(16)9-14)19-12-21(27)24(22(28)13-19)18-7-8-23(20(26)11-18)31-25(29)30/h7-8,11-17,25H,2-6,9-10H2,1H3/t14?,15-,16-,17-/m1/s1
• InChIKey: JGGFNFVRJCARJI-XMMHPARDSA-N
• XLogP: 8.08
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20808919) is (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(OC(F)F)c(F)c4)c(F)c3)CC[C@@H]2C1.

What is the InChIKey of (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is JGGFNFVRJCARJI-XMMHPARDSA-N. The full InChI is InChI=1S/C25H27F5O/c1-2-14-3-4-16-10-17(6-5-15(16)9-14)19-12-21(27)24(22(28)13-19)18-7-8-23(20(26)11-18)31-25(29)30/h7-8,11-17,25H,2-6,9-10H2,1H3/t14?,15-,16-,17-/m1/s1.

What are the key properties of (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 438.48 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20808919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).