5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene

C9H11FO — CID 19872219

IUPAC5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene
SMILESC=CC1(OC)C=CC(F)=CC1
InChIInChI=1S/C9H11FO/c1-3-9(11-2)6-4-8(10)5-7-9/h3-6H,1,7H2,2H3
InChIKeyIJETXOXRPNNZHX-UHFFFAOYSA-N
MW154.18 g/mol
LogP2.37
Rot. Bonds2

About 5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene

5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene (PubChem CID 19872219) has the molecular formula C9H11FO and a molecular weight of 154.18 g/mol. Its IUPAC name is 5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene
PubChem CID19872219
Molecular FormulaC9H11FO
Molecular Weight154.18 g/mol
Exact Mass154.08
IUPAC Name5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene
SMILESC=CC1(OC)C=CC(F)=CC1
InChIInChI=1S/C9H11FO/c1-3-9(11-2)6-4-8(10)5-7-9/h3-6H,1,7H2,2H3
InChIKeyIJETXOXRPNNZHX-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.18
LogP ≤ 52.37
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-2-fluoro-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene (CID 19872219) is 5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene is C=CC1(OC)C=CC(F)=CC1.
What is the InChIKey of 5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene?
The InChIKey is IJETXOXRPNNZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO/c1-3-9(11-2)6-4-8(10)5-7-9/h3-6H,1,7H2,2H3.
What are the key properties of 5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene?
5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene has a molecular weight of 154.18 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 19872219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).