2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene

C20H13F7 — CID 59247195

About 2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene

2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene (PubChem CID 59247195) has the molecular formula C20H13F7 and a molecular weight of 386.31 g/mol. Its IUPAC name is 2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene.

Molecular Properties

• Compound Name: 2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene
• PubChem CID: 59247195
• Molecular Formula: C20H13F7
• Molecular Weight: 386.31 g/mol
• Exact Mass: 386.09
• IUPAC Name: 2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene
• SMILES: CCCc1cc(F)c(/C=C/c2cc(F)c(C#CC(F)(F)F)c(F)c2)c(F)c1
• InChI: InChI=1S/C20H13F7/c1-2-3-12-8-16(21)14(17(22)9-12)5-4-13-10-18(23)15(19(24)11-13)6-7-20(25,26)27/h4-5,8-11H,2-3H2,1H3/b5-4+
• InChIKey: LBBAWNHDQNMZLC-SNAWJCMRSA-N
• XLogP: 6.28
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.31
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene?

The IUPAC name of 2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene (CID 59247195) is 2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene.

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

The canonical SMILES for 2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene is CCCc1cc(F)c(/C=C/c2cc(F)c(C#CC(F)(F)F)c(F)c2)c(F)c1.

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

The InChIKey is LBBAWNHDQNMZLC-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H13F7/c1-2-3-12-8-16(21)14(17(22)9-12)5-4-13-10-18(23)15(19(24)11-13)6-7-20(25,26)27/h4-5,8-11H,2-3H2,1H3/b5-4+.

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

2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene has a molecular weight of 386.31 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethenyl]-1,3-difluoro-5-propylbenzene is sourced from PubChem (CID 59247195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).