5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene

C9H10F2O — CID 70273700

IUPAC5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
SMILESC=CC1C=CC(OC)=CC1(F)F
InChIInChI=1S/C9H10F2O/c1-3-7-4-5-8(12-2)6-9(7,10)11/h3-7H,1H2,2H3
InChIKeyMSDCGTNGSZEVJZ-UHFFFAOYSA-N
MW172.17 g/mol
LogP2.52
Rot. Bonds2

About 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene

5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene (PubChem CID 70273700) has the molecular formula C9H10F2O and a molecular weight of 172.17 g/mol. Its IUPAC name is 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
PubChem CID70273700
Molecular FormulaC9H10F2O
Molecular Weight172.17 g/mol
Exact Mass172.07
IUPAC Name5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
SMILESC=CC1C=CC(OC)=CC1(F)F
InChIInChI=1S/C9H10F2O/c1-3-7-4-5-8(12-2)6-9(7,10)11/h3-7H,1H2,2H3
InChIKeyMSDCGTNGSZEVJZ-UHFFFAOYSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene (CID 70273700) is 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene is C=CC1C=CC(OC)=CC1(F)F.
What is the InChIKey of 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene?
The InChIKey is MSDCGTNGSZEVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O/c1-3-7-4-5-8(12-2)6-9(7,10)11/h3-7H,1H2,2H3.
What are the key properties of 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene?
5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene has a molecular weight of 172.17 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 70273700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).