6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene

C30H23F9O — CID 118900742

About 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene

6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 118900742) has the molecular formula C30H23F9O and a molecular weight of 570.50 g/mol. Its IUPAC name is 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

• Compound Name: 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene
• PubChem CID: 118900742
• Molecular Formula: C30H23F9O
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.16
• IUPAC Name: 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene
• SMILES: CCCc1cc2ccc(C(F)(F)OC3CCC(c4cc(F)c5c(F)c(F)c(F)cc5c4)CC3)c(F)c2c(F)c1F
• InChI: InChI=1S/C30H23F9O/c1-2-3-16-10-15-6-9-20(26(34)24(15)29(37)25(16)33)30(38,39)40-19-7-4-14(5-8-19)17-11-18-13-22(32)27(35)28(36)23(18)21(31)12-17/h6,9-14,19H,2-5,7-8H2,1H3
• InChIKey: KOGIRBGTIZVTBB-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene?

The IUPAC name of 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene (CID 118900742) is 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene.

What is the SMILES notation for 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene?

The canonical SMILES for 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene is CCCc1cc2ccc(C(F)(F)OC3CCC(c4cc(F)c5c(F)c(F)c(F)cc5c4)CC3)c(F)c2c(F)c1F.

What is the InChIKey of 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene?

The InChIKey is KOGIRBGTIZVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F9O/c1-2-3-16-10-15-6-9-20(26(34)24(15)29(37)25(16)33)30(38,39)40-19-7-4-14(5-8-19)17-11-18-13-22(32)27(35)28(36)23(18)21(31)12-17/h6,9-14,19H,2-5,7-8H2,1H3.

What are the key properties of 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene?

6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 570.50 g/mol, XLogP of 9.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 118900742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).