methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate

C15H11BrF2O3 — CID 102765577

IUPACmethyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(F)cccc2F)c(Br)c1
InChIInChI=1S/C15H11BrF2O3/c1-20-15(19)9-5-6-10(11(16)7-9)8-21-14-12(17)3-2-4-13(14)18/h2-7H,8H2,1H3
InChIKeyAVTNEZWLPXTPPE-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.09
Rot. Bonds4

About methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate

methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate (PubChem CID 102765577) has the molecular formula C15H11BrF2O3 and a molecular weight of 357.15 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
PubChem CID102765577
Molecular FormulaC15H11BrF2O3
Molecular Weight357.15 g/mol
Exact Mass355.99
IUPAC Namemethyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(F)cccc2F)c(Br)c1
InChIInChI=1S/C15H11BrF2O3/c1-20-15(19)9-5-6-10(11(16)7-9)8-21-14-12(17)3-2-4-13(14)18/h2-7H,8H2,1H3
InChIKeyAVTNEZWLPXTPPE-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 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
2-bromo-1-[(2,6-difluorophenoxy)methyl]-4-fluorobenzene
CID 113220141
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 957502
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate (CID 102765577) is methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate is COC(=O)c1ccc(COc2c(F)cccc2F)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate?
The InChIKey is AVTNEZWLPXTPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2O3/c1-20-15(19)9-5-6-10(11(16)7-9)8-21-14-12(17)3-2-4-13(14)18/h2-7H,8H2,1H3.
What are the key properties of methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate?
methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate 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 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate is sourced from PubChem (CID 102765577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).