5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene

C21H18F8O2 — CID 90293801

About 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene

5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene (PubChem CID 90293801) has the molecular formula C21H18F8O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene.

Molecular Properties

• Compound Name: 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
• PubChem CID: 90293801
• Molecular Formula: C21H18F8O2
• Molecular Weight: 454.36 g/mol
• Exact Mass: 454.12
• IUPAC Name: 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
• SMILES: CCCCCc1ccc(C(F)(F)Oc2cc(F)c(O/C=C/C(F)(F)F)c(F)c2)c(F)c1
• InChI: InChI=1S/C21H18F8O2/c1-2-3-4-5-13-6-7-15(16(22)10-13)21(28,29)31-14-11-17(23)19(18(24)12-14)30-9-8-20(25,26)27/h6-12H,2-5H2,1H3/b9-8+
• InChIKey: RWLNLTGINYGTMX-CMDGGOBGSA-N
• XLogP: 7.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.36
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene?

The IUPAC name of 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene (CID 90293801) is 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene.

What is the SMILES notation for 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene?

The canonical SMILES for 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene is CCCCCc1ccc(C(F)(F)Oc2cc(F)c(O/C=C/C(F)(F)F)c(F)c2)c(F)c1.

What is the InChIKey of 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene?

The InChIKey is RWLNLTGINYGTMX-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H18F8O2/c1-2-3-4-5-13-6-7-15(16(22)10-13)21(28,29)31-14-11-17(23)19(18(24)12-14)30-9-8-20(25,26)27/h6-12H,2-5H2,1H3/b9-8+.

What are the key properties of 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene?

5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene has a molecular weight of 454.36 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene is sourced from PubChem (CID 90293801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).