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

C7H9FO — CID 18445624

IUPAC5-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCOC1(F)C=CC=CC1
InChIInChI=1S/C7H9FO/c1-9-7(8)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyKKLCAUOHFLPHOD-UHFFFAOYSA-N
MW128.15 g/mol
LogP1.81
Rot. Bonds1

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

5-fluoro-5-methoxycyclohexa-1,3-diene (PubChem CID 18445624) has the molecular formula C7H9FO and a molecular weight of 128.15 g/mol. Its IUPAC name is 5-fluoro-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-5-methoxycyclohexa-1,3-diene
PubChem CID18445624
Molecular FormulaC7H9FO
Molecular Weight128.15 g/mol
Exact Mass128.06
IUPAC Name5-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCOC1(F)C=CC=CC1
InChIInChI=1S/C7H9FO/c1-9-7(8)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyKKLCAUOHFLPHOD-UHFFFAOYSA-N
XLogP1.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-5-methoxycyclohexa-1,3-diene 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 5-fluoro-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-5-methoxycyclohexa-1,3-diene (CID 18445624) is 5-fluoro-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-5-methoxycyclohexa-1,3-diene is COC1(F)C=CC=CC1.
What is the InChIKey of 5-fluoro-5-methoxycyclohexa-1,3-diene?
The InChIKey is KKLCAUOHFLPHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO/c1-9-7(8)5-3-2-4-6-7/h2-5H,6H2,1H3.
What are the key properties of 5-fluoro-5-methoxycyclohexa-1,3-diene?
5-fluoro-5-methoxycyclohexa-1,3-diene has a molecular weight of 128.15 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 18445624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).