3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene

C10H13FO — CID 143613082

IUPAC3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene
SMILESCCC1=CC(F)=CCC=C1OC
InChIInChI=1S/C10H13FO/c1-3-8-7-9(11)5-4-6-10(8)12-2/h5-7H,3-4H2,1-2H3
InChIKeyBHYWBXYSOWTGBG-UHFFFAOYSA-N
MW168.21 g/mol
LogP3.11
Rot. Bonds2

About 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene

3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene (PubChem CID 143613082) has the molecular formula C10H13FO and a molecular weight of 168.21 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene
PubChem CID143613082
Molecular FormulaC10H13FO
Molecular Weight168.21 g/mol
Exact Mass168.10
IUPAC Name3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene
SMILESCCC1=CC(F)=CCC=C1OC
InChIInChI=1S/C10H13FO/c1-3-8-7-9(11)5-4-6-10(8)12-2/h5-7H,3-4H2,1-2H3
InChIKeyBHYWBXYSOWTGBG-UHFFFAOYSA-N
XLogP3.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene?
The IUPAC name of 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene (CID 143613082) is 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene?
The canonical SMILES for 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene is CCC1=CC(F)=CCC=C1OC.
What is the InChIKey of 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene?
The InChIKey is BHYWBXYSOWTGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO/c1-3-8-7-9(11)5-4-6-10(8)12-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene?
3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene has a molecular weight of 168.21 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-2-methoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 143613082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).