5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene

C8H9F3O — CID 70023583

IUPAC5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C8H9F3O/c1-12-7(8(9,10)11)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyQDGIASCATUAVRY-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.45
Rot. Bonds1

About 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene

5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 70023583) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID70023583
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C8H9F3O/c1-12-7(8(9,10)11)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyQDGIASCATUAVRY-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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Related Compounds

1-Methoxystyrene
CID 19872226
2-Methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyran
CID 14898815
5-Fluoro-5-methoxycyclohexa-1,3-diene
CID 18445624
3-Trifluoromethyl-1-ethoxystyrene
CID 18469472
3-Trifluoromethyl-1-butoxystyrene
CID 18469473
5-Ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene
CID 19872219
5-(1-Bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 66625799
1,6-Difluoro-6-methoxycyclohexa-1,3-diene
CID 66729669
5-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67967853
5-Methyl-2-(2,2,2-trifluoro-1-methoxyethyl)cyclohexa-1,3-diene
CID 68215925
(5S)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68305761
5-Methoxy-5-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene
CID 68388643

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 70023583) is 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene is COC1(C(F)(F)F)C=CC=CC1.
What is the InChIKey of 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is QDGIASCATUAVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-12-7(8(9,10)11)5-3-2-4-6-7/h2-5H,6H2,1H3.
What are the key properties of 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene?
5-methoxy-5-(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 5-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70023583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).