1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene

C₂₈H₂₁F₉O — CID 118592615

About 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene

1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene (PubChem CID 118592615) has the molecular formula C₂₈H₂₁F₉O and a molecular weight of 544.46 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
• PubChem CID: 118592615
• Molecular Formula: C₂₈H₂₁F₉O
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.14
• IUPAC Name: 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
• SMILES: CCCc1ccc(C2=CCC(c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C28H21F9O/c1-2-3-16-8-9-18(24(32)23(16)31)14-4-6-15(7-5-14)19-10-11-20(26(34)25(19)33)28(36,37)38-17-12-21(29)27(35)22(30)13-17/h4,8-13,15H,2-3,5-7H2,1H3
• InChIKey: WHOGJYZTFVJFQC-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?

The IUPAC name of 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene (CID 118592615) is 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?

The canonical SMILES for 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene is CCCc1ccc(C2=CCC(c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?

The InChIKey is WHOGJYZTFVJFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F9O/c1-2-3-16-8-9-18(24(32)23(16)31)14-4-6-15(7-5-14)19-10-11-20(26(34)25(19)33)28(36,37)38-17-12-21(29)27(35)22(30)13-17/h4,8-13,15H,2-3,5-7H2,1H3.

What are the key properties of 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?

1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene has a molecular weight of 544.46 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene is sourced from PubChem (CID 118592615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118592615 — identifiers, structure, computed properties (public domain)

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