methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate

C16H12BrFO3 — CID 67156122

IUPACmethyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cccc(F)c2CBr)cc1
InChIInChI=1S/C16H12BrFO3/c1-21-16(20)11-7-5-10(6-8-11)15(19)12-3-2-4-14(18)13(12)9-17/h2-8H,9H2,1H3
InChIKeyQYQPGRMNMLPJES-UHFFFAOYSA-N
MW351.17 g/mol
LogP3.74
Rot. Bonds4

About methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate

methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate (PubChem CID 67156122) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate
PubChem CID67156122
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Namemethyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cccc(F)c2CBr)cc1
InChIInChI=1S/C16H12BrFO3/c1-21-16(20)11-7-5-10(6-8-11)15(19)12-3-2-4-14(18)13(12)9-17/h2-8H,9H2,1H3
InChIKeyQYQPGRMNMLPJES-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(bromomethyl)benzoyl]benzoate
CID 58257260
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914
methyl 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate
CID 54443547
methyl 4-(2-methoxybenzoyl)benzoate
CID 22408243
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate
CID 95476605
methyl 3-acetyloxy-2-(bromomethyl)benzoate
CID 67335171
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate
CID 91380852
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate?
The IUPAC name of methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate (CID 67156122) is methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate?
The canonical SMILES for methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate is COC(=O)c1ccc(C(=O)c2cccc(F)c2CBr)cc1.
What is the InChIKey of methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate?
The InChIKey is QYQPGRMNMLPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO3/c1-21-16(20)11-7-5-10(6-8-11)15(19)12-3-2-4-14(18)13(12)9-17/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate?
methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate has a molecular weight of 351.17 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate is sourced from PubChem (CID 67156122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).