[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate

C9H6BrFO3 — CID 90436030

IUPAC[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate
SMILESO=COCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H6BrFO3/c10-6-1-2-7(8(11)3-6)9(13)4-14-5-12/h1-3,5H,4H2
InChIKeyQMAZGOZQHSUVQN-UHFFFAOYSA-N
MW261.05 g/mol
LogP1.94
Rot. Bonds4

About [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate

[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate (PubChem CID 90436030) has the molecular formula C9H6BrFO3 and a molecular weight of 261.05 g/mol. Its IUPAC name is [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate
PubChem CID90436030
Molecular FormulaC9H6BrFO3
Molecular Weight261.05 g/mol
Exact Mass259.95
IUPAC Name[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate
SMILESO=COCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H6BrFO3/c10-6-1-2-7(8(11)3-6)9(13)4-14-5-12/h1-3,5H,4H2
InChIKeyQMAZGOZQHSUVQN-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.05
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86618605
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
CID 114905951
1-(4-bromo-2-fluorophenyl)-4,4-diethoxybutane-1,3-dione
CID 82967020
1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726632
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
2-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)ethanone
CID 63081571
2-bromo-1-(4-bromo-2-fluorophenyl)-2,2-difluoroethanone
CID 130137043
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
1-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone
CID 61056501

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate?
The IUPAC name of [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate (CID 90436030) is [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate.
What is the SMILES notation for [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate?
The canonical SMILES for [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate is O=COCC(=O)c1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate?
The InChIKey is QMAZGOZQHSUVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO3/c10-6-1-2-7(8(11)3-6)9(13)4-14-5-12/h1-3,5H,4H2.
What are the key properties of [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate?
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate has a molecular weight of 261.05 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate is sourced from PubChem (CID 90436030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).