methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate

C9H6Br3FO2 — CID 165406435

IUPACmethyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1C(Br)Br
InChIInChI=1S/C9H6Br3FO2/c1-15-9(14)5-3-7(13)6(10)2-4(5)8(11)12/h2-3,8H,1H3
InChIKeySGXMQZRISPPJTG-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.16
Rot. Bonds2

About methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate

methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate (PubChem CID 165406435) has the molecular formula C9H6Br3FO2 and a molecular weight of 404.86 g/mol. Its IUPAC name is methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
PubChem CID165406435
Molecular FormulaC9H6Br3FO2
Molecular Weight404.86 g/mol
Exact Mass401.79
IUPAC Namemethyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1C(Br)Br
InChIInChI=1S/C9H6Br3FO2/c1-15-9(14)5-3-7(13)6(10)2-4(5)8(11)12/h2-3,8H,1H3
InChIKeySGXMQZRISPPJTG-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 156644034
methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate
CID 171798033
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
CID 162364581
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate (CID 165406435) is methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate is COC(=O)c1cc(F)c(Br)cc1C(Br)Br.
What is the InChIKey of methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate?
The InChIKey is SGXMQZRISPPJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br3FO2/c1-15-9(14)5-3-7(13)6(10)2-4(5)8(11)12/h2-3,8H,1H3.
What are the key properties of methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate?
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate has a molecular weight of 404.86 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate is sourced from PubChem (CID 165406435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).