5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde

C9H7F3O2 — CID 162589741

IUPAC5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde
SMILESO=CC1=CCC=C(OC(F)(F)F)C=C1
InChIInChI=1S/C9H7F3O2/c10-9(11,12)14-8-3-1-2-7(6-13)4-5-8/h2-6H,1H2
InChIKeyJOLOWYBDBYZMJX-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.49
Rot. Bonds2

About 5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde

5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 162589741) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is 5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID162589741
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde
SMILESO=CC1=CCC=C(OC(F)(F)F)C=C1
InChIInChI=1S/C9H7F3O2/c10-9(11,12)14-8-3-1-2-7(6-13)4-5-8/h2-6H,1H2
InChIKeyJOLOWYBDBYZMJX-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.49
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-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde (CID 162589741) is 5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde is O=CC1=CCC=C(OC(F)(F)F)C=C1.
What is the InChIKey of 5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is JOLOWYBDBYZMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c10-9(11,12)14-8-3-1-2-7(6-13)4-5-8/h2-6H,1H2.
What are the key properties of 5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde?
5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 204.15 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethoxy)cyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 162589741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).