5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene

C19H22BrF3 — CID 70189476

IUPAC5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene
SMILESCCCCCCCC1(Br)C=CC(c2ccccc2F)=C(F)C1F
InChIInChI=1S/C19H22BrF3/c1-2-3-4-5-8-12-19(20)13-11-15(17(22)18(19)23)14-9-6-7-10-16(14)21/h6-7,9-11,13,18H,2-5,8,12H2,1H3
InChIKeyKQBOBFWPTYDWNU-UHFFFAOYSA-N
MW387.28 g/mol
LogP6.91
Rot. Bonds7

About 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene

5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene (PubChem CID 70189476) has the molecular formula C19H22BrF3 and a molecular weight of 387.28 g/mol. Its IUPAC name is 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene
PubChem CID70189476
Molecular FormulaC19H22BrF3
Molecular Weight387.28 g/mol
Exact Mass386.09
IUPAC Name5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene
SMILESCCCCCCCC1(Br)C=CC(c2ccccc2F)=C(F)C1F
InChIInChI=1S/C19H22BrF3/c1-2-3-4-5-8-12-19(20)13-11-15(17(22)18(19)23)14-9-6-7-10-16(14)21/h6-7,9-11,13,18H,2-5,8,12H2,1H3
InChIKeyKQBOBFWPTYDWNU-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.28
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene (CID 70189476) is 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene is CCCCCCCC1(Br)C=CC(c2ccccc2F)=C(F)C1F.
What is the InChIKey of 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene?
The InChIKey is KQBOBFWPTYDWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF3/c1-2-3-4-5-8-12-19(20)13-11-15(17(22)18(19)23)14-9-6-7-10-16(14)21/h6-7,9-11,13,18H,2-5,8,12H2,1H3.
What are the key properties of 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene?
5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene has a molecular weight of 387.28 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene is sourced from PubChem (CID 70189476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).