5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde

C10H11F3O2 — CID 123517858

IUPAC5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde
SMILESO=CC1=CCCC(OCC(F)(F)F)=CC1
InChIInChI=1S/C10H11F3O2/c11-10(12,13)7-15-9-3-1-2-8(6-14)4-5-9/h2,5-6H,1,3-4,7H2
InChIKeyNGADRKCCLYWNIY-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.76
Rot. Bonds3

About 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde

5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde (PubChem CID 123517858) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde
PubChem CID123517858
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde
SMILESO=CC1=CCCC(OCC(F)(F)F)=CC1
InChIInChI=1S/C10H11F3O2/c11-10(12,13)7-15-9-3-1-2-8(6-14)4-5-9/h2,5-6H,1,3-4,7H2
InChIKeyNGADRKCCLYWNIY-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.76
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 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde (CID 123517858) is 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde is O=CC1=CCCC(OCC(F)(F)F)=CC1.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde?
The InChIKey is NGADRKCCLYWNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c11-10(12,13)7-15-9-3-1-2-8(6-14)4-5-9/h2,5-6H,1,3-4,7H2.
What are the key properties of 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde?
5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde has a molecular weight of 220.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)cyclohepta-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 123517858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).