3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene

C10H12ClFO2 — CID 143712763

IUPAC3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene
SMILESCOCCOC1=C(Cl)C=C(F)CC=C1
InChIInChI=1S/C10H12ClFO2/c1-13-5-6-14-10-4-2-3-8(12)7-9(10)11/h2,4,7H,3,5-6H2,1H3
InChIKeyVIKZCQLCJOJOFH-UHFFFAOYSA-N
MW218.66 g/mol
LogP2.91
Rot. Bonds4

About 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene

3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene (PubChem CID 143712763) has the molecular formula C10H12ClFO2 and a molecular weight of 218.66 g/mol. Its IUPAC name is 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene
PubChem CID143712763
Molecular FormulaC10H12ClFO2
Molecular Weight218.66 g/mol
Exact Mass218.05
IUPAC Name3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene
SMILESCOCCOC1=C(Cl)C=C(F)CC=C1
InChIInChI=1S/C10H12ClFO2/c1-13-5-6-14-10-4-2-3-8(12)7-9(10)11/h2,4,7H,3,5-6H2,1H3
InChIKeyVIKZCQLCJOJOFH-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene (CID 143712763) is 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene is COCCOC1=C(Cl)C=C(F)CC=C1.
What is the InChIKey of 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene?
The InChIKey is VIKZCQLCJOJOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO2/c1-13-5-6-14-10-4-2-3-8(12)7-9(10)11/h2,4,7H,3,5-6H2,1H3.
What are the key properties of 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene?
3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene has a molecular weight of 218.66 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143712763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).