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

C8H9F3O — CID 70326594

IUPAC(6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESC[C@@H]1C=C(OC(F)(F)F)C=CC1
InChIInChI=1S/C8H9F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2,4-6H,3H2,1H3/t6-/m0/s1
InChIKeyAKKBDUKZRDUBQH-LURJTMIESA-N
MW178.15 g/mol
LogP3.00
Rot. Bonds1

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

(6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 70326594) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is (6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID70326594
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name(6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESC[C@@H]1C=C(OC(F)(F)F)C=CC1
InChIInChI=1S/C8H9F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2,4-6H,3H2,1H3/t6-/m0/s1
InChIKeyAKKBDUKZRDUBQH-LURJTMIESA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of (6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (CID 70326594) is (6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for (6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for (6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene is C[C@@H]1C=C(OC(F)(F)F)C=CC1.
What is the InChIKey of (6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is AKKBDUKZRDUBQH-LURJTMIESA-N. The full InChI is InChI=1S/C8H9F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2,4-6H,3H2,1H3/t6-/m0/s1.
What are the key properties of (6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
(6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 178.15 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 70326594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).