6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene

C14H22BrFO — CID 154424572

IUPAC6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CC(F)(Br)CC=C1
InChIInChI=1S/C14H22BrFO/c1-2-3-4-5-6-7-11-17-13-9-8-10-14(15,16)12-13/h8-9,12H,2-7,10-11H2,1H3
InChIKeyCJJNARAMFVHGAW-UHFFFAOYSA-N
MW305.23 g/mol
LogP5.27
Rot. Bonds8

About 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene

6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene (PubChem CID 154424572) has the molecular formula C14H22BrFO and a molecular weight of 305.23 g/mol. Its IUPAC name is 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene
PubChem CID154424572
Molecular FormulaC14H22BrFO
Molecular Weight305.23 g/mol
Exact Mass304.08
IUPAC Name6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CC(F)(Br)CC=C1
InChIInChI=1S/C14H22BrFO/c1-2-3-4-5-6-7-11-17-13-9-8-10-14(15,16)12-13/h8-9,12H,2-7,10-11H2,1H3
InChIKeyCJJNARAMFVHGAW-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.23
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-Difluoro-3-octoxycyclohexa-1,3-diene
CID 21616029
4-fluoro-2-heptyl-2H-pyran
CID 139618246
1-Fluoro-2-heptoxycyclohexa-1,3-diene
CID 173180387
2-Octoxycyclohexa-1,3-diene
CID 19044961
2-Heptoxycyclohexa-1,3-diene
CID 21485321
6-nonyl-2H-pyran
CID 91024707
5-Bromo-2,5-dioctoxycyclohexa-1,3-diene
CID 141297757
2-[(E)-non-7-enoxy]cyclohexa-1,3-diene
CID 142802463
(E)-5-[[(3E,5E)-5-bromoocta-1,3,5,7-tetraen-4-yl]oxymethyl]dodec-4-ene
CID 156337064
1-Bromo-3-pentoxycyclohexa-1,3-diene
CID 173290723

Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene?
The IUPAC name of 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene (CID 154424572) is 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene is CCCCCCCCOC1=CC(F)(Br)CC=C1.
What is the InChIKey of 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene?
The InChIKey is CJJNARAMFVHGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFO/c1-2-3-4-5-6-7-11-17-13-9-8-10-14(15,16)12-13/h8-9,12H,2-7,10-11H2,1H3.
What are the key properties of 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene?
6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene has a molecular weight of 305.23 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-fluoro-2-octoxycyclohexa-1,3-diene is sourced from PubChem (CID 154424572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).