1-ethoxy-4-fluorocyclohepta-1,3,5-triene

C9H11FO — CID 143106802

IUPAC1-ethoxy-4-fluorocyclohepta-1,3,5-triene
SMILESCCOC1=CC=C(F)C=CC1
InChIInChI=1S/C9H11FO/c1-2-11-9-5-3-4-8(10)6-7-9/h3-4,6-7H,2,5H2,1H3
InChIKeyBNAQJKCNIDDAFS-UHFFFAOYSA-N
MW154.18 g/mol
LogP2.72
Rot. Bonds2

About 1-ethoxy-4-fluorocyclohepta-1,3,5-triene

1-ethoxy-4-fluorocyclohepta-1,3,5-triene (PubChem CID 143106802) has the molecular formula C9H11FO and a molecular weight of 154.18 g/mol. Its IUPAC name is 1-ethoxy-4-fluorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-ethoxy-4-fluorocyclohepta-1,3,5-triene
PubChem CID143106802
Molecular FormulaC9H11FO
Molecular Weight154.18 g/mol
Exact Mass154.08
IUPAC Name1-ethoxy-4-fluorocyclohepta-1,3,5-triene
SMILESCCOC1=CC=C(F)C=CC1
InChIInChI=1S/C9H11FO/c1-2-11-9-5-3-4-8(10)6-7-9/h3-4,6-7H,2,5H2,1H3
InChIKeyBNAQJKCNIDDAFS-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-fluorocyclohepta-1,3,5-triene?
The IUPAC name of 1-ethoxy-4-fluorocyclohepta-1,3,5-triene (CID 143106802) is 1-ethoxy-4-fluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 1-ethoxy-4-fluorocyclohepta-1,3,5-triene?
The canonical SMILES for 1-ethoxy-4-fluorocyclohepta-1,3,5-triene is CCOC1=CC=C(F)C=CC1.
What is the InChIKey of 1-ethoxy-4-fluorocyclohepta-1,3,5-triene?
The InChIKey is BNAQJKCNIDDAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO/c1-2-11-9-5-3-4-8(10)6-7-9/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 1-ethoxy-4-fluorocyclohepta-1,3,5-triene?
1-ethoxy-4-fluorocyclohepta-1,3,5-triene has a molecular weight of 154.18 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-fluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 143106802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).