3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene

C9H13FO — CID 123523594

IUPAC3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene
SMILESCCOC1=CCCC(C)=C1F
InChIInChI=1S/C9H13FO/c1-3-11-8-6-4-5-7(2)9(8)10/h6H,3-5H2,1-2H3
InChIKeyVKMUMDMYQKWWEF-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.94
Rot. Bonds2

About 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene

3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene (PubChem CID 123523594) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene
PubChem CID123523594
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene
SMILESCCOC1=CCCC(C)=C1F
InChIInChI=1S/C9H13FO/c1-3-11-8-6-4-5-7(2)9(8)10/h6H,3-5H2,1-2H3
InChIKeyVKMUMDMYQKWWEF-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene?
The IUPAC name of 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene (CID 123523594) is 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene is CCOC1=CCCC(C)=C1F.
What is the InChIKey of 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene?
The InChIKey is VKMUMDMYQKWWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-3-11-8-6-4-5-7(2)9(8)10/h6H,3-5H2,1-2H3.
What are the key properties of 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene?
3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene has a molecular weight of 156.20 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 123523594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).