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

C9H11F — CID 123732021

IUPAC3-ethyl-4-fluorocyclohepta-1,3,5-triene
SMILESCCC1=C(F)C=CCC=C1
InChIInChI=1S/C9H11F/c1-2-8-6-4-3-5-7-9(8)10/h4-7H,2-3H2,1H3
InChIKeyAKXRFNDKQABTJK-UHFFFAOYSA-N
MW138.19 g/mol
LogP3.14
Rot. Bonds1

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

3-ethyl-4-fluorocyclohepta-1,3,5-triene (PubChem CID 123732021) has the molecular formula C9H11F and a molecular weight of 138.19 g/mol. Its IUPAC name is 3-ethyl-4-fluorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-ethyl-4-fluorocyclohepta-1,3,5-triene
PubChem CID123732021
Molecular FormulaC9H11F
Molecular Weight138.19 g/mol
Exact Mass138.08
IUPAC Name3-ethyl-4-fluorocyclohepta-1,3,5-triene
SMILESCCC1=C(F)C=CCC=C1
InChIInChI=1S/C9H11F/c1-2-8-6-4-3-5-7-9(8)10/h4-7H,2-3H2,1H3
InChIKeyAKXRFNDKQABTJK-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-fluorocyclohepta-1,3,5-triene?
The IUPAC name of 3-ethyl-4-fluorocyclohepta-1,3,5-triene (CID 123732021) is 3-ethyl-4-fluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 3-ethyl-4-fluorocyclohepta-1,3,5-triene?
The canonical SMILES for 3-ethyl-4-fluorocyclohepta-1,3,5-triene is CCC1=C(F)C=CCC=C1.
What is the InChIKey of 3-ethyl-4-fluorocyclohepta-1,3,5-triene?
The InChIKey is AKXRFNDKQABTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F/c1-2-8-6-4-3-5-7-9(8)10/h4-7H,2-3H2,1H3.
What are the key properties of 3-ethyl-4-fluorocyclohepta-1,3,5-triene?
3-ethyl-4-fluorocyclohepta-1,3,5-triene has a molecular weight of 138.19 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-fluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 123732021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).