3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde

C9H8F4O2 — CID 162570031

IUPAC3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC(F)=C(OCC(F)(F)F)CC1
InChIInChI=1S/C9H8F4O2/c10-7-3-6(4-14)1-2-8(7)15-5-9(11,12)13/h3-4H,1-2,5H2
InChIKeyJROBUUYIEKAHFJ-UHFFFAOYSA-N
MW224.15 g/mol
LogP2.67
Rot. Bonds3

About 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde

3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 162570031) has the molecular formula C9H8F4O2 and a molecular weight of 224.15 g/mol. Its IUPAC name is 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID162570031
Molecular FormulaC9H8F4O2
Molecular Weight224.15 g/mol
Exact Mass224.05
IUPAC Name3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC(F)=C(OCC(F)(F)F)CC1
InChIInChI=1S/C9H8F4O2/c10-7-3-6(4-14)1-2-8(7)15-5-9(11,12)13/h3-4H,1-2,5H2
InChIKeyJROBUUYIEKAHFJ-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde 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 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde (CID 162570031) is 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC(F)=C(OCC(F)(F)F)CC1.
What is the InChIKey of 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is JROBUUYIEKAHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O2/c10-7-3-6(4-14)1-2-8(7)15-5-9(11,12)13/h3-4H,1-2,5H2.
What are the key properties of 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 224.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 162570031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).