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

C7H8BrFO — CID 175233982

IUPAC5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC=CC1F
InChIInChI=1S/C7H8BrFO/c1-10-7(8)5-3-2-4-6(7)9/h2-6H,1H3
InChIKeyQCIIURVTDITMFR-UHFFFAOYSA-N
MW207.04 g/mol
LogP2.19
Rot. Bonds1

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

5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene (PubChem CID 175233982) has the molecular formula C7H8BrFO and a molecular weight of 207.04 g/mol. Its IUPAC name is 5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene
PubChem CID175233982
Molecular FormulaC7H8BrFO
Molecular Weight207.04 g/mol
Exact Mass205.97
IUPAC Name5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC=CC1F
InChIInChI=1S/C7H8BrFO/c1-10-7(8)5-3-2-4-6(7)9/h2-6H,1H3
InChIKeyQCIIURVTDITMFR-UHFFFAOYSA-N
XLogP2.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-4-methoxybenzene
CID 19913455
5-Fluoro-5-methoxycyclohexa-1,3-diene
CID 18445624
5-(1-Bromoethoxy)-5-fluorocyclohexa-1,3-diene
CID 66625835
1,6-Difluoro-6-methoxycyclohexa-1,3-diene
CID 66729669
5-(Bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene
CID 66974940
2-Bromo-5-butoxy-6-fluorocyclohexa-1,3-diene
CID 68274712
5-Bromo-5-fluoro-6-methoxycyclohexa-1,3-diene
CID 69989165
2-Bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
CID 70275594
2-Bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 139834469
2-Bromo-5-ethoxy-5,6-difluorocyclohexa-1,3-diene
CID 141466009
2-Bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene
CID 141481063
5-Bromo-5-(2-bromoethoxy)-2-fluorocyclohexa-1,3-diene
CID 141730918

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene (CID 175233982) is 5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene is COC1(Br)C=CC=CC1F.
What is the InChIKey of 5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene?
The InChIKey is QCIIURVTDITMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFO/c1-10-7(8)5-3-2-4-6(7)9/h2-6H,1H3.
What are the key properties of 5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene?
5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene has a molecular weight of 207.04 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 175233982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).