4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene

C10H14BrFO2 — CID 70334268

IUPAC4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene
SMILESCOCCCOC1=C(F)CCC(Br)=C1
InChIInChI=1S/C10H14BrFO2/c1-13-5-2-6-14-10-7-8(11)3-4-9(10)12/h7H,2-6H2,1H3
InChIKeyMCIQLBGHJABFHD-UHFFFAOYSA-N
MW265.12 g/mol
LogP3.29
Rot. Bonds5

About 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene

4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene (PubChem CID 70334268) has the molecular formula C10H14BrFO2 and a molecular weight of 265.12 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene
PubChem CID70334268
Molecular FormulaC10H14BrFO2
Molecular Weight265.12 g/mol
Exact Mass264.02
IUPAC Name4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene
SMILESCOCCCOC1=C(F)CCC(Br)=C1
InChIInChI=1S/C10H14BrFO2/c1-13-5-2-6-14-10-7-8(11)3-4-9(10)12/h7H,2-6H2,1H3
InChIKeyMCIQLBGHJABFHD-UHFFFAOYSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene?
The IUPAC name of 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene (CID 70334268) is 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene?
The canonical SMILES for 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene is COCCCOC1=C(F)CCC(Br)=C1.
What is the InChIKey of 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene?
The InChIKey is MCIQLBGHJABFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrFO2/c1-13-5-2-6-14-10-7-8(11)3-4-9(10)12/h7H,2-6H2,1H3.
What are the key properties of 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene?
4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene has a molecular weight of 265.12 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 70334268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).