2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone

C8H8BrFO2 — CID 87721021

IUPAC2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
SMILESO=C(CBr)C1C=CC=CC1(O)F
InChIInChI=1S/C8H8BrFO2/c9-5-7(11)6-3-1-2-4-8(6,10)12/h1-4,6,12H,5H2
InChIKeyPUENYXXRIZPYRV-UHFFFAOYSA-N
MW235.05 g/mol
LogP1.35
Rot. Bonds2

About 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone

2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 87721021) has the molecular formula C8H8BrFO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID87721021
Molecular FormulaC8H8BrFO2
Molecular Weight235.05 g/mol
Exact Mass233.97
IUPAC Name2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
SMILESO=C(CBr)C1C=CC=CC1(O)F
InChIInChI=1S/C8H8BrFO2/c9-5-7(11)6-3-1-2-4-8(6,10)12/h1-4,6,12H,5H2
InChIKeyPUENYXXRIZPYRV-UHFFFAOYSA-N
XLogP1.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone (CID 87721021) is 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone is O=C(CBr)C1C=CC=CC1(O)F.
What is the InChIKey of 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is PUENYXXRIZPYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2/c9-5-7(11)6-3-1-2-4-8(6,10)12/h1-4,6,12H,5H2.
What are the key properties of 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 235.05 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 87721021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).