5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene

C8H10BrFO — CID 66974940

IUPAC5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene
SMILESCOC1C=CC=CC1(F)CBr
InChIInChI=1S/C8H10BrFO/c1-11-7-4-2-3-5-8(7,10)6-9/h2-5,7H,6H2,1H3
InChIKeyANAJAFFCLXORAE-UHFFFAOYSA-N
MW221.07 g/mol
LogP2.23
Rot. Bonds2

About 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene

5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene (PubChem CID 66974940) has the molecular formula C8H10BrFO and a molecular weight of 221.07 g/mol. Its IUPAC name is 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene
PubChem CID66974940
Molecular FormulaC8H10BrFO
Molecular Weight221.07 g/mol
Exact Mass219.99
IUPAC Name5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene
SMILESCOC1C=CC=CC1(F)CBr
InChIInChI=1S/C8H10BrFO/c1-11-7-4-2-3-5-8(7,10)6-9/h2-5,7H,6H2,1H3
InChIKeyANAJAFFCLXORAE-UHFFFAOYSA-N
XLogP2.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene (CID 66974940) is 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene is COC1C=CC=CC1(F)CBr.
What is the InChIKey of 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene?
The InChIKey is ANAJAFFCLXORAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFO/c1-11-7-4-2-3-5-8(7,10)6-9/h2-5,7H,6H2,1H3.
What are the key properties of 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene?
5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene has a molecular weight of 221.07 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 66974940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).