3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene

C13H14F2O2 — CID 163484196

IUPAC3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene
SMILESCOC1=CCC(OC2=CC(F)=CC(F)C2)C=C1
InChIInChI=1S/C13H14F2O2/c1-16-11-2-4-12(5-3-11)17-13-7-9(14)6-10(15)8-13/h2-4,6-7,10,12H,5,8H2,1H3
InChIKeyCHDLGEXKNNMSGA-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.34
Rot. Bonds3

About 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene

3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene (PubChem CID 163484196) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene
PubChem CID163484196
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene
SMILESCOC1=CCC(OC2=CC(F)=CC(F)C2)C=C1
InChIInChI=1S/C13H14F2O2/c1-16-11-2-4-12(5-3-11)17-13-7-9(14)6-10(15)8-13/h2-4,6-7,10,12H,5,8H2,1H3
InChIKeyCHDLGEXKNNMSGA-UHFFFAOYSA-N
XLogP3.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene?
The IUPAC name of 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene (CID 163484196) is 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene.
What is the SMILES notation for 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene?
The canonical SMILES for 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene is COC1=CCC(OC2=CC(F)=CC(F)C2)C=C1.
What is the InChIKey of 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene?
The InChIKey is CHDLGEXKNNMSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-16-11-2-4-12(5-3-11)17-13-7-9(14)6-10(15)8-13/h2-4,6-7,10,12H,5,8H2,1H3.
What are the key properties of 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene?
3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene has a molecular weight of 240.25 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene is sourced from PubChem (CID 163484196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).