methyl 2,6-dibromo-3-fluorobenzoate

C8H5Br2FO2 — CID 121228063

IUPACmethyl 2,6-dibromo-3-fluorobenzoate
SMILESCOC(=O)c1c(Br)ccc(F)c1Br
InChIInChI=1S/C8H5Br2FO2/c1-13-8(12)6-4(9)2-3-5(11)7(6)10/h2-3H,1H3
InChIKeyOJEPJPWSVYPDPO-UHFFFAOYSA-N
MW311.93 g/mol
LogP3.14
Rot. Bonds1

About methyl 2,6-dibromo-3-fluorobenzoate

methyl 2,6-dibromo-3-fluorobenzoate (PubChem CID 121228063) has the molecular formula C8H5Br2FO2 and a molecular weight of 311.93 g/mol. Its IUPAC name is methyl 2,6-dibromo-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2,6-dibromo-3-fluorobenzoate
PubChem CID121228063
Molecular FormulaC8H5Br2FO2
Molecular Weight311.93 g/mol
Exact Mass309.86
IUPAC Namemethyl 2,6-dibromo-3-fluorobenzoate
SMILESCOC(=O)c1c(Br)ccc(F)c1Br
InChIInChI=1S/C8H5Br2FO2/c1-13-8(12)6-4(9)2-3-5(11)7(6)10/h2-3H,1H3
InChIKeyOJEPJPWSVYPDPO-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.93
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate
CID 170987173
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 6-bromo-3-hydroxy-2-methylbenzoate
CID 77058981
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 2-amino-6-bromo-3-methylbenzoate
CID 60836124
methyl 2,3-dibromo-6-(difluoromethoxy)benzoate
CID 134648331
methyl 2-amino-6-bromo-3-methoxybenzoate
CID 61070417
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dibromo-3-fluorobenzoate?
The IUPAC name of methyl 2,6-dibromo-3-fluorobenzoate (CID 121228063) is methyl 2,6-dibromo-3-fluorobenzoate.
What is the SMILES notation for methyl 2,6-dibromo-3-fluorobenzoate?
The canonical SMILES for methyl 2,6-dibromo-3-fluorobenzoate is COC(=O)c1c(Br)ccc(F)c1Br.
What is the InChIKey of methyl 2,6-dibromo-3-fluorobenzoate?
The InChIKey is OJEPJPWSVYPDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2FO2/c1-13-8(12)6-4(9)2-3-5(11)7(6)10/h2-3H,1H3.
What are the key properties of methyl 2,6-dibromo-3-fluorobenzoate?
methyl 2,6-dibromo-3-fluorobenzoate has a molecular weight of 311.93 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dibromo-3-fluorobenzoate is sourced from PubChem (CID 121228063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).