5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene

C9H9F3O2 — CID 141376262

IUPAC5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene
SMILESCOC1(OC(F)=C(F)F)C=CC=CC1
InChIInChI=1S/C9H9F3O2/c1-13-9(5-3-2-4-6-9)14-8(12)7(10)11/h2-5H,6H2,1H3
InChIKeyLXVVWLPFLOEQQB-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.90
Rot. Bonds3

About 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene

5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene (PubChem CID 141376262) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene
PubChem CID141376262
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene
SMILESCOC1(OC(F)=C(F)F)C=CC=CC1
InChIInChI=1S/C9H9F3O2/c1-13-9(5-3-2-4-6-9)14-8(12)7(10)11/h2-5H,6H2,1H3
InChIKeyLXVVWLPFLOEQQB-UHFFFAOYSA-N
XLogP2.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene (CID 141376262) is 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene is COC1(OC(F)=C(F)F)C=CC=CC1.
What is the InChIKey of 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene?
The InChIKey is LXVVWLPFLOEQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-13-9(5-3-2-4-6-9)14-8(12)7(10)11/h2-5H,6H2,1H3.
What are the key properties of 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene?
5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene has a molecular weight of 206.16 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 141376262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).