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

C8H9F3O — CID 173075287

IUPAC3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C8H9F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyAPYHAVOSAVEHLZ-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.80
Rot. Bonds1

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

3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 173075287) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID173075287
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C8H9F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyAPYHAVOSAVEHLZ-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 173075287) is 3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is COC1=CCCC(C(F)(F)F)=C1.
What is the InChIKey of 3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is APYHAVOSAVEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h4-5H,2-3H2,1H3.
What are the key properties of 3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 178.15 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173075287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).