methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate

C18H15Br3F2O4 — CID 175797074

IUPACmethyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(F)c1C.COC(=O)c1cc(Br)cc(F)c1CBr
InChIInChI=1S/C9H7Br2FO2.C9H8BrFO2/c1-14-9(13)6-2-5(11)3-8(12)7(6)4-10;1-5-7(9(12)13-2)3-6(10)4-8(5)11/h2-3H,4H2,1H3;3-4H,1-2H3
InChIKeyGKAULXHDLQIQPE-UHFFFAOYSA-N
MW573.02 g/mol
LogP5.95
Rot. Bonds3

About methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate

methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate (PubChem CID 175797074) has the molecular formula C18H15Br3F2O4 and a molecular weight of 573.02 g/mol. Its IUPAC name is methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
PubChem CID175797074
Molecular FormulaC18H15Br3F2O4
Molecular Weight573.02 g/mol
Exact Mass569.85
IUPAC Namemethyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(F)c1C.COC(=O)c1cc(Br)cc(F)c1CBr
InChIInChI=1S/C9H7Br2FO2.C9H8BrFO2/c1-14-9(13)6-2-5(11)3-8(12)7(6)4-10;1-5-7(9(12)13-2)3-6(10)4-8(5)11/h2-3H,4H2,1H3;3-4H,1-2H3
InChIKeyGKAULXHDLQIQPE-UHFFFAOYSA-N
XLogP5.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 170211852
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
CID 171012142
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate?
The IUPAC name of methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate (CID 175797074) is methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate is COC(=O)c1cc(Br)cc(F)c1C.COC(=O)c1cc(Br)cc(F)c1CBr.
What is the InChIKey of methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate?
The InChIKey is GKAULXHDLQIQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2FO2.C9H8BrFO2/c1-14-9(13)6-2-5(11)3-8(12)7(6)4-10;1-5-7(9(12)13-2)3-6(10)4-8(5)11/h2-3H,4H2,1H3;3-4H,1-2H3.
What are the key properties of methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate?
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate has a molecular weight of 573.02 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 175797074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).