methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate

C9H7BrClFO2 — CID 171024965

IUPACmethyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(CCl)c1Br
InChIInChI=1S/C9H7BrClFO2/c1-14-9(13)7-3-6(12)2-5(4-11)8(7)10/h2-3H,4H2,1H3
InChIKeySNAUESGJWJSMGA-UHFFFAOYSA-N
MW281.51 g/mol
LogP3.11
Rot. Bonds2

About methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate

methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate (PubChem CID 171024965) has the molecular formula C9H7BrClFO2 and a molecular weight of 281.51 g/mol. Its IUPAC name is methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate
PubChem CID171024965
Molecular FormulaC9H7BrClFO2
Molecular Weight281.51 g/mol
Exact Mass279.93
IUPAC Namemethyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(CCl)c1Br
InChIInChI=1S/C9H7BrClFO2/c1-14-9(13)7-3-6(12)2-5(4-11)8(7)10/h2-3H,4H2,1H3
InChIKeySNAUESGJWJSMGA-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
methyl 2-(chloromethyl)-3,5-difluorobenzoate
CID 130996500
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948
bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone
CID 139698478
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
CID 131273051
methyl 2-bromo-4-(chloromethyl)-5-cyanobenzoate
CID 131273047
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate?
The IUPAC name of methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate (CID 171024965) is methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate?
The canonical SMILES for methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate is COC(=O)c1cc(F)cc(CCl)c1Br.
What is the InChIKey of methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate?
The InChIKey is SNAUESGJWJSMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO2/c1-14-9(13)7-3-6(12)2-5(4-11)8(7)10/h2-3H,4H2,1H3.
What are the key properties of methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate?
methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate has a molecular weight of 281.51 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate is sourced from PubChem (CID 171024965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).