5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene

C13H15F3 — CID 19994176

IUPAC5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene
SMILESC=CC1(C)C=CC=C(CCC(F)=C(F)F)C1
InChIInChI=1S/C13H15F3/c1-3-13(2)8-4-5-10(9-13)6-7-11(14)12(15)16/h3-5,8H,1,6-7,9H2,2H3
InChIKeyOARXKCWCKOFEGA-UHFFFAOYSA-N
MW228.26 g/mol
LogP4.92
Rot. Bonds4

About 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene

5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene (PubChem CID 19994176) has the molecular formula C13H15F3 and a molecular weight of 228.26 g/mol. Its IUPAC name is 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene
PubChem CID19994176
Molecular FormulaC13H15F3
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Name5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene
SMILESC=CC1(C)C=CC=C(CCC(F)=C(F)F)C1
InChIInChI=1S/C13H15F3/c1-3-13(2)8-4-5-10(9-13)6-7-11(14)12(15)16/h3-5,8H,1,6-7,9H2,2H3
InChIKeyOARXKCWCKOFEGA-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene?
The IUPAC name of 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene (CID 19994176) is 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene is C=CC1(C)C=CC=C(CCC(F)=C(F)F)C1.
What is the InChIKey of 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene?
The InChIKey is OARXKCWCKOFEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3/c1-3-13(2)8-4-5-10(9-13)6-7-11(14)12(15)16/h3-5,8H,1,6-7,9H2,2H3.
What are the key properties of 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene?
5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene has a molecular weight of 228.26 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-5-methyl-1-(3,4,4-trifluorobut-3-enyl)cyclohexa-1,3-diene is sourced from PubChem (CID 19994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).