1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene

C7H7Br2FO — CID 53405616

IUPAC1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene
SMILESCOC1C(Br)=CC=CC1(F)Br
InChIInChI=1S/C7H7Br2FO/c1-11-6-5(8)3-2-4-7(6,9)10/h2-4,6H,1H3
InChIKeyOKIOWICUMQUXCY-UHFFFAOYSA-N
MW285.94 g/mol
LogP2.91
Rot. Bonds1

About 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene

1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene (PubChem CID 53405616) has the molecular formula C7H7Br2FO and a molecular weight of 285.94 g/mol. Its IUPAC name is 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene
PubChem CID53405616
Molecular FormulaC7H7Br2FO
Molecular Weight285.94 g/mol
Exact Mass283.88
IUPAC Name1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene
SMILESCOC1C(Br)=CC=CC1(F)Br
InChIInChI=1S/C7H7Br2FO/c1-11-6-5(8)3-2-4-7(6,9)10/h2-4,6H,1H3
InChIKeyOKIOWICUMQUXCY-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.94
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene?
The IUPAC name of 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene (CID 53405616) is 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene is COC1C(Br)=CC=CC1(F)Br.
What is the InChIKey of 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene?
The InChIKey is OKIOWICUMQUXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2FO/c1-11-6-5(8)3-2-4-7(6,9)10/h2-4,6H,1H3.
What are the key properties of 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene?
1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene has a molecular weight of 285.94 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-5-fluoro-6-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 53405616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).