3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde

C9H10ClFO2 — CID 88906292

IUPAC3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1=C(F)CC(C=O)C=C1Cl
InChIInChI=1S/C9H10ClFO2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3,5-6H,2,4H2,1H3
InChIKeyFJJHHDSPXDIXIF-UHFFFAOYSA-N
MW204.63 g/mol
LogP2.55
Rot. Bonds3

About 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde

3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 88906292) has the molecular formula C9H10ClFO2 and a molecular weight of 204.63 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID88906292
Molecular FormulaC9H10ClFO2
Molecular Weight204.63 g/mol
Exact Mass204.04
IUPAC Name3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1=C(F)CC(C=O)C=C1Cl
InChIInChI=1S/C9H10ClFO2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3,5-6H,2,4H2,1H3
InChIKeyFJJHHDSPXDIXIF-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde (CID 88906292) is 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde is CCOC1=C(F)CC(C=O)C=C1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is FJJHHDSPXDIXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFO2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3,5-6H,2,4H2,1H3.
What are the key properties of 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde?
3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 204.63 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 88906292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).