5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene

C11H14F4O — CID 70299536

IUPAC5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC(C)CC1=CC(OC(F)(F)F)C(F)C=C1
InChIInChI=1S/C11H14F4O/c1-7(2)5-8-3-4-9(12)10(6-8)16-11(13,14)15/h3-4,6-7,9-10H,5H2,1-2H3
InChIKeyZUDPYSHTJWYQLE-UHFFFAOYSA-N
MW238.22 g/mol
LogP3.77
Rot. Bonds3

About 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene

5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 70299536) has the molecular formula C11H14F4O and a molecular weight of 238.22 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID70299536
Molecular FormulaC11H14F4O
Molecular Weight238.22 g/mol
Exact Mass238.10
IUPAC Name5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC(C)CC1=CC(OC(F)(F)F)C(F)C=C1
InChIInChI=1S/C11H14F4O/c1-7(2)5-8-3-4-9(12)10(6-8)16-11(13,14)15/h3-4,6-7,9-10H,5H2,1-2H3
InChIKeyZUDPYSHTJWYQLE-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene (CID 70299536) is 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene is CC(C)CC1=CC(OC(F)(F)F)C(F)C=C1.
What is the InChIKey of 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is ZUDPYSHTJWYQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4O/c1-7(2)5-8-3-4-9(12)10(6-8)16-11(13,14)15/h3-4,6-7,9-10H,5H2,1-2H3.
What are the key properties of 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene?
5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 238.22 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 70299536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).