2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene

C23H19F9O — CID 59246970

About 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene

2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene (PubChem CID 59246970) has the molecular formula C23H19F9O and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene.

Molecular Properties

• Compound Name: 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene
• PubChem CID: 59246970
• Molecular Formula: C23H19F9O
• Molecular Weight: 482.39 g/mol
• Exact Mass: 482.13
• IUPAC Name: 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene
• SMILES: CCCCCc1cc(F)c(OC(F)(F)CCc2cc(F)c(C#CC(F)(F)F)c(F)c2)c(F)c1
• InChI: InChI=1S/C23H19F9O/c1-2-3-4-5-14-12-19(26)21(20(27)13-14)33-23(31,32)9-6-15-10-17(24)16(18(25)11-15)7-8-22(28,29)30/h10-13H,2-6,9H2,1H3
• InChIKey: NATDGHJEQDXQJP-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.39
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene?

The IUPAC name of 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene (CID 59246970) is 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene.

What is the SMILES notation for 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene?

The canonical SMILES for 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene is CCCCCc1cc(F)c(OC(F)(F)CCc2cc(F)c(C#CC(F)(F)F)c(F)c2)c(F)c1.

What is the InChIKey of 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene?

The InChIKey is NATDGHJEQDXQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F9O/c1-2-3-4-5-14-12-19(26)21(20(27)13-14)33-23(31,32)9-6-15-10-17(24)16(18(25)11-15)7-8-22(28,29)30/h10-13H,2-6,9H2,1H3.

What are the key properties of 2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene?

2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene has a molecular weight of 482.39 g/mol, XLogP of 7.49, 9 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)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene is sourced from PubChem (CID 59246970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).