5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene

C8H10BrFO2 — CID 154437870

IUPAC5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(Br)(OC)CC(F)=C1
InChIInChI=1S/C8H10BrFO2/c1-11-7-3-6(10)4-8(9,5-7)12-2/h3,5H,4H2,1-2H3
InChIKeyZSMPBNPLSZVREO-UHFFFAOYSA-N
MW237.07 g/mol
LogP2.51
Rot. Bonds2

About 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene

5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene (PubChem CID 154437870) has the molecular formula C8H10BrFO2 and a molecular weight of 237.07 g/mol. Its IUPAC name is 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene
PubChem CID154437870
Molecular FormulaC8H10BrFO2
Molecular Weight237.07 g/mol
Exact Mass235.98
IUPAC Name5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(Br)(OC)CC(F)=C1
InChIInChI=1S/C8H10BrFO2/c1-11-7-3-6(10)4-8(9,5-7)12-2/h3,5H,4H2,1-2H3
InChIKeyZSMPBNPLSZVREO-UHFFFAOYSA-N
XLogP2.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.07
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-5-fluoro-6-methoxycyclohexa-1,3-diene
CID 69989165
2-Bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
CID 70275594
4-Bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene
CID 70334268
4-Bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 138465024
1-Bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
CID 150040476
5-Fluoro-1,3,5-trimethoxycyclohexa-1,3-diene
CID 150075433
5-Bromo-2-fluoro-5-methoxycyclohexa-1,3-diene
CID 154406453
1-Bromo-2-fluoro-3-methoxycyclohexa-1,3-diene
CID 173201679
1-Bromo-3-(difluoromethoxy)cyclohexa-1,3-diene
CID 173233502
2-Bromo-3-(2-fluoroethoxy)cyclohexa-1,3-diene
CID 173512399
5-Bromo-6-fluoro-5-methoxycyclohexa-1,3-diene
CID 175233982
(2E,4E,6Z)-3-(1-bromoethyl)-5-fluoro-6-methoxynona-2,4,6-triene
CID 177961686

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene (CID 154437870) is 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene is COC1=CC(Br)(OC)CC(F)=C1.
What is the InChIKey of 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene?
The InChIKey is ZSMPBNPLSZVREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFO2/c1-11-7-3-6(10)4-8(9,5-7)12-2/h3,5H,4H2,1-2H3.
What are the key properties of 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene?
5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene has a molecular weight of 237.07 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-fluoro-3,5-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 154437870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).