methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate

C15H11BrF2O3 — CID 106698474

IUPACmethyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(COc2cc(F)cc(Br)c2)cc1F
InChIInChI=1S/C15H11BrF2O3/c1-20-15(19)13-3-2-9(4-14(13)18)8-21-12-6-10(16)5-11(17)7-12/h2-7H,8H2,1H3
InChIKeyXPMUMYQCKPECBQ-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.09
Rot. Bonds4

About methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate

methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate (PubChem CID 106698474) has the molecular formula C15H11BrF2O3 and a molecular weight of 357.15 g/mol. Its IUPAC name is methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate
PubChem CID106698474
Molecular FormulaC15H11BrF2O3
Molecular Weight357.15 g/mol
Exact Mass355.99
IUPAC Namemethyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(COc2cc(F)cc(Br)c2)cc1F
InChIInChI=1S/C15H11BrF2O3/c1-20-15(19)13-3-2-9(4-14(13)18)8-21-12-6-10(16)5-11(17)7-12/h2-7H,8H2,1H3
InChIKeyXPMUMYQCKPECBQ-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
1-bromo-3-[(4-ethylphenyl)methoxy]-5-fluorobenzene
CID 81332352
methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate
CID 23255606
magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide
CID 159482237
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide
CID 71499388
2-(3-bromo-5-fluorophenoxy)-1-(4-ethylphenyl)ethanone
CID 81331658

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate (CID 106698474) is methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate is COC(=O)c1ccc(COc2cc(F)cc(Br)c2)cc1F.
What is the InChIKey of methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate?
The InChIKey is XPMUMYQCKPECBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2O3/c1-20-15(19)13-3-2-9(4-14(13)18)8-21-12-6-10(16)5-11(17)7-12/h2-7H,8H2,1H3.
What are the key properties of methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate?
methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate has a molecular weight of 357.15 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate is sourced from PubChem (CID 106698474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).