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

C8H8F4O — CID 88986443

IUPAC6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CC(F)C(OC(F)(F)F)C=C1
InChIInChI=1S/C8H8F4O/c1-5-2-3-7(6(9)4-5)13-8(10,11)12/h2-4,6-7H,1H3
InChIKeyZELMTRUEWYTSKT-UHFFFAOYSA-N
MW196.14 g/mol
LogP2.75
Rot. Bonds1

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

6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 88986443) has the molecular formula C8H8F4O and a molecular weight of 196.14 g/mol. Its IUPAC name is 6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID88986443
Molecular FormulaC8H8F4O
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CC(F)C(OC(F)(F)F)C=C1
InChIInChI=1S/C8H8F4O/c1-5-2-3-7(6(9)4-5)13-8(10,11)12/h2-4,6-7H,1H3
InChIKeyZELMTRUEWYTSKT-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene (CID 88986443) is 6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene is CC1=CC(F)C(OC(F)(F)F)C=C1.
What is the InChIKey of 6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is ZELMTRUEWYTSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4O/c1-5-2-3-7(6(9)4-5)13-8(10,11)12/h2-4,6-7H,1H3.
What are the key properties of 6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 196.14 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 88986443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).