5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene

C28H33F3 — CID 88610330

IUPAC5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCC1(F)C(F)=CC=C(c2ccccc2-c2ccccc2)C1F
InChIInChI=1S/C28H33F3/c1-2-3-4-5-6-7-8-14-21-28(31)26(29)20-19-25(27(28)30)24-18-13-12-17-23(24)22-15-10-9-11-16-22/h9-13,15-20,27H,2-8,14,21H2,1H3
InChIKeyFZPHYFQELBHPMJ-UHFFFAOYSA-N
MW426.57 g/mol
LogP9.18
Rot. Bonds11

About 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene

5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene (PubChem CID 88610330) has the molecular formula C28H33F3 and a molecular weight of 426.57 g/mol. Its IUPAC name is 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene
PubChem CID88610330
Molecular FormulaC28H33F3
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCC1(F)C(F)=CC=C(c2ccccc2-c2ccccc2)C1F
InChIInChI=1S/C28H33F3/c1-2-3-4-5-6-7-8-14-21-28(31)26(29)20-19-25(27(28)30)24-18-13-12-17-23(24)22-15-10-9-11-16-22/h9-13,15-20,27H,2-8,14,21H2,1H3
InChIKeyFZPHYFQELBHPMJ-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene?
The IUPAC name of 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene (CID 88610330) is 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene is CCCCCCCCCCC1(F)C(F)=CC=C(c2ccccc2-c2ccccc2)C1F.
What is the InChIKey of 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene?
The InChIKey is FZPHYFQELBHPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3/c1-2-3-4-5-6-7-8-14-21-28(31)26(29)20-19-25(27(28)30)24-18-13-12-17-23(24)22-15-10-9-11-16-22/h9-13,15-20,27H,2-8,14,21H2,1H3.
What are the key properties of 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene?
5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene has a molecular weight of 426.57 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene is sourced from PubChem (CID 88610330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).