1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene

C8H9F3O — CID 123682570

IUPAC1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CC=CC(OC(F)(F)F)C1
InChIInChI=1S/C8H9F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyFPFLQACLDFEDGQ-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.80
Rot. Bonds1

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

1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 123682570) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID123682570
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CC=CC(OC(F)(F)F)C1
InChIInChI=1S/C8H9F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyFPFLQACLDFEDGQ-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 1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene (CID 123682570) is 1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene is CC1=CC=CC(OC(F)(F)F)C1.
What is the InChIKey of 1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is FPFLQACLDFEDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2-4,7H,5H2,1H3.
What are the key properties of 1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
1-methyl-5-(trifluoromethoxy)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 1-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 123682570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).