2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene

C31H33F9O — CID 122578069

About 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene

2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene (PubChem CID 122578069) has the molecular formula C31H33F9O and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene.

Molecular Properties

• Compound Name: 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene
• PubChem CID: 122578069
• Molecular Formula: C31H33F9O
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene
• SMILES: CCCCCc1cc(F)c(C2=CCC(C3CCC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C31H33F9O/c1-2-3-4-5-18-14-24(32)28(25(33)15-18)21-8-6-19(7-9-21)20-10-12-22(13-11-20)31(39,40)41-23-16-26(34)29(27(35)17-23)30(36,37)38/h8,14-17,19-20,22H,2-7,9-13H2,1H3
• InChIKey: MQUUAXUOBJWZKM-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene?

The IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene (CID 122578069) is 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene.

What is the SMILES notation for 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene?

The canonical SMILES for 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene is CCCCCc1cc(F)c(C2=CCC(C3CCC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)CC3)CC2)c(F)c1.

What is the InChIKey of 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene?

The InChIKey is MQUUAXUOBJWZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F9O/c1-2-3-4-5-18-14-24(32)28(25(33)15-18)21-8-6-19(7-9-21)20-10-12-22(13-11-20)31(39,40)41-23-16-26(34)29(27(35)17-23)30(36,37)38/h8,14-17,19-20,22H,2-7,9-13H2,1H3.

What are the key properties of 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene?

2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene has a molecular weight of 592.59 g/mol, XLogP of 10.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene is sourced from PubChem (CID 122578069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).