3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde

C13H16ClFO4 — CID 143713104

IUPAC3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCOCCOCCOC1=CC(Cl)C=C(C=O)C=C1F
InChIInChI=1S/C13H16ClFO4/c1-17-2-3-18-4-5-19-13-8-11(14)6-10(9-16)7-12(13)15/h6-9,11H,2-5H2,1H3
InChIKeyNWVFAQRDQHVDRP-UHFFFAOYSA-N
MW290.72 g/mol
LogP2.15
Rot. Bonds8

About 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde

3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 143713104) has the molecular formula C13H16ClFO4 and a molecular weight of 290.72 g/mol. Its IUPAC name is 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID143713104
Molecular FormulaC13H16ClFO4
Molecular Weight290.72 g/mol
Exact Mass290.07
IUPAC Name3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCOCCOCCOC1=CC(Cl)C=C(C=O)C=C1F
InChIInChI=1S/C13H16ClFO4/c1-17-2-3-18-4-5-19-13-8-11(14)6-10(9-16)7-12(13)15/h6-9,11H,2-5H2,1H3
InChIKeyNWVFAQRDQHVDRP-UHFFFAOYSA-N
XLogP2.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143712951
3-Chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde;methane
CID 143713103

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde (CID 143713104) is 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde is COCCOCCOC1=CC(Cl)C=C(C=O)C=C1F.
What is the InChIKey of 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is NWVFAQRDQHVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO4/c1-17-2-3-18-4-5-19-13-8-11(14)6-10(9-16)7-12(13)15/h6-9,11H,2-5H2,1H3.
What are the key properties of 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 290.72 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 143713104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).