1-(trifluoromethoxymethyl)cyclohexa-1,3-diene

C8H9F3O — CID 163539253

IUPAC1-(trifluoromethoxymethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)OCC1=CC=CCC1
InChIInChI=1S/C8H9F3O/c9-8(10,11)12-6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2
InChIKeyDZQPGXAKHNFUAF-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.80
Rot. Bonds2

About 1-(trifluoromethoxymethyl)cyclohexa-1,3-diene

1-(trifluoromethoxymethyl)cyclohexa-1,3-diene (PubChem CID 163539253) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-(trifluoromethoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(trifluoromethoxymethyl)cyclohexa-1,3-diene
PubChem CID163539253
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name1-(trifluoromethoxymethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)OCC1=CC=CCC1
InChIInChI=1S/C8H9F3O/c9-8(10,11)12-6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2
InChIKeyDZQPGXAKHNFUAF-UHFFFAOYSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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-(trifluoromethoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(trifluoromethoxymethyl)cyclohexa-1,3-diene (CID 163539253) is 1-(trifluoromethoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(trifluoromethoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(trifluoromethoxymethyl)cyclohexa-1,3-diene is FC(F)(F)OCC1=CC=CCC1.
What is the InChIKey of 1-(trifluoromethoxymethyl)cyclohexa-1,3-diene?
The InChIKey is DZQPGXAKHNFUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c9-8(10,11)12-6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2.
What are the key properties of 1-(trifluoromethoxymethyl)cyclohexa-1,3-diene?
1-(trifluoromethoxymethyl)cyclohexa-1,3-diene has a molecular weight of 178.15 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 163539253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).