3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene

C7H8ClFO — CID 22350988

IUPAC3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene
SMILESCOC1=CC(F)(Cl)C=CC1
InChIInChI=1S/C7H8ClFO/c1-10-6-3-2-4-7(8,9)5-6/h2,4-5H,3H2,1H3
InChIKeyNRQAZJBVVUGXBG-UHFFFAOYSA-N
MW162.59 g/mol
LogP2.38
Rot. Bonds1

About 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene

3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene (PubChem CID 22350988) has the molecular formula C7H8ClFO and a molecular weight of 162.59 g/mol. Its IUPAC name is 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene
PubChem CID22350988
Molecular FormulaC7H8ClFO
Molecular Weight162.59 g/mol
Exact Mass162.02
IUPAC Name3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene
SMILESCOC1=CC(F)(Cl)C=CC1
InChIInChI=1S/C7H8ClFO/c1-10-6-3-2-4-7(8,9)5-6/h2,4-5H,3H2,1H3
InChIKeyNRQAZJBVVUGXBG-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.59
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene?
The IUPAC name of 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene (CID 22350988) is 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene.
What is the SMILES notation for 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene?
The canonical SMILES for 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene is COC1=CC(F)(Cl)C=CC1.
What is the InChIKey of 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene?
The InChIKey is NRQAZJBVVUGXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFO/c1-10-6-3-2-4-7(8,9)5-6/h2,4-5H,3H2,1H3.
What are the key properties of 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene?
3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene has a molecular weight of 162.59 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-fluoro-1-methoxycyclohexa-1,4-diene is sourced from PubChem (CID 22350988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).