6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene

C8H9F3O — CID 146989399

IUPAC6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C8H9F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-3,5,7H,4H2,1H3
InChIKeyAPWWFLCXKDMCSZ-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.45
Rot. Bonds1

About 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene

6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 146989399) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID146989399
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C8H9F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-3,5,7H,4H2,1H3
InChIKeyAPWWFLCXKDMCSZ-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 146989399) is 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene is COC1C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is APWWFLCXKDMCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-3,5,7H,4H2,1H3.
What are the key properties of 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 178.15 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 146989399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).