3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene

C9H12F2O — CID 143273290

IUPAC3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene
SMILESCCC1=CC(OC(F)F)=CCC1
InChIInChI=1S/C9H12F2O/c1-2-7-4-3-5-8(6-7)12-9(10)11/h5-6,9H,2-4H2,1H3
InChIKeyXZZGTADTEGQABL-UHFFFAOYSA-N
MW174.19 g/mol
LogP3.24
Rot. Bonds3

About 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene

3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene (PubChem CID 143273290) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene
PubChem CID143273290
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene
SMILESCCC1=CC(OC(F)F)=CCC1
InChIInChI=1S/C9H12F2O/c1-2-7-4-3-5-8(6-7)12-9(10)11/h5-6,9H,2-4H2,1H3
InChIKeyXZZGTADTEGQABL-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene?
The IUPAC name of 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene (CID 143273290) is 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene.
What is the SMILES notation for 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene?
The canonical SMILES for 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene is CCC1=CC(OC(F)F)=CCC1.
What is the InChIKey of 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene?
The InChIKey is XZZGTADTEGQABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c1-2-7-4-3-5-8(6-7)12-9(10)11/h5-6,9H,2-4H2,1H3.
What are the key properties of 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene?
3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene has a molecular weight of 174.19 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 143273290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).