2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

C27H25F9O — CID 59246809

About 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (PubChem CID 59246809) has the molecular formula C27H25F9O and a molecular weight of 536.48 g/mol. Its IUPAC name is 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
• PubChem CID: 59246809
• Molecular Formula: C27H25F9O
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.18
• IUPAC Name: 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
• SMILES: CCCC1CCC(c2cc(F)c(CCC(F)(F)Oc3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C27H25F9O/c1-2-3-16-4-6-17(7-5-16)18-12-22(28)21(23(29)13-18)9-11-27(35,36)37-19-14-24(30)20(25(31)15-19)8-10-26(32,33)34/h12-17H,2-7,9,11H2,1H3
• InChIKey: VCQXPDIHOVTWGA-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

The IUPAC name of 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (CID 59246809) is 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.

What is the SMILES notation for 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

The canonical SMILES for 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is CCCC1CCC(c2cc(F)c(CCC(F)(F)Oc3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

The InChIKey is VCQXPDIHOVTWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F9O/c1-2-3-16-4-6-17(7-5-16)18-12-22(28)21(23(29)13-18)9-11-27(35,36)37-19-14-24(30)20(25(31)15-19)8-10-26(32,33)34/h12-17H,2-7,9,11H2,1H3.

What are the key properties of 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene has a molecular weight of 536.48 g/mol, XLogP of 8.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 59246809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).