5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene

C12H13F3O — CID 89245166

IUPAC5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESC=C/C=C(\C)C1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C12H13F3O/c1-3-4-9(2)10-5-7-11(8-6-10)16-12(13,14)15/h3-5,7-8,10H,1,6H2,2H3/b9-4+
InChIKeyBMMKWWKPHOJPIC-RUDMXATFSA-N
MW230.23 g/mol
LogP4.12
Rot. Bonds3

About 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene

5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 89245166) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID89245166
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESC=C/C=C(\C)C1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C12H13F3O/c1-3-4-9(2)10-5-7-11(8-6-10)16-12(13,14)15/h3-5,7-8,10H,1,6H2,2H3/b9-4+
InChIKeyBMMKWWKPHOJPIC-RUDMXATFSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Fluoro-5-methylidene-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 163655268
1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
1-Propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 19028649
2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
Carbanide;1,3-dimethyl-5-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592186
Carbanide;2,4-dimethyl-1-(trifluoromethoxy)benzene-5-ide;tungsten(2+)
CID 59592335
1-Fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene
CID 67557004
1-Fluoro-2-methoxy-6-methylcyclohexa-1,3-diene
CID 67557170
1-Fluoro-3-methoxy-5-methylcyclohexa-1,3-diene
CID 67557926
5-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67967853
1,3-Difluoro-2-methoxy-5-methylcyclohexa-1,3-diene
CID 68261099
(6R)-1,3-difluoro-2-methoxy-6-methylcyclohepta-1,3-diene
CID 68261563

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene (CID 89245166) is 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene is C=C/C=C(\C)C1C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is BMMKWWKPHOJPIC-RUDMXATFSA-N. The full InChI is InChI=1S/C12H13F3O/c1-3-4-9(2)10-5-7-11(8-6-10)16-12(13,14)15/h3-5,7-8,10H,1,6H2,2H3/b9-4+.
What are the key properties of 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene?
5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 230.23 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 89245166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).