methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate

C10H8BrClF2O3 — CID 171024106

IUPACmethyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(CCl)cc(Br)c1OC(F)F
InChIInChI=1S/C10H8BrClF2O3/c1-16-9(15)6-2-5(4-12)3-7(11)8(6)17-10(13)14/h2-3,10H,4H2,1H3
InChIKeyWMHYOEFZNLJOSF-UHFFFAOYSA-N
MW329.52 g/mol
LogP3.58
Rot. Bonds4

About methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate

methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate (PubChem CID 171024106) has the molecular formula C10H8BrClF2O3 and a molecular weight of 329.52 g/mol. Its IUPAC name is methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate
PubChem CID171024106
Molecular FormulaC10H8BrClF2O3
Molecular Weight329.52 g/mol
Exact Mass327.93
IUPAC Namemethyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(CCl)cc(Br)c1OC(F)F
InChIInChI=1S/C10H8BrClF2O3/c1-16-9(15)6-2-5(4-12)3-7(11)8(6)17-10(13)14/h2-3,10H,4H2,1H3
InChIKeyWMHYOEFZNLJOSF-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.52
LogP ≤ 53.58
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

ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
CID 146456843
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134651167
methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903
1-[3,5-dibromo-2-(difluoromethoxy)phenyl]ethanone
CID 131291755
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042
methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
CID 171019397
methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
CID 171024307
methyl 5-bromo-2-(difluoromethoxy)pyridine-4-carboxylate
CID 138609183
methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171014323
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate?
The IUPAC name of methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate (CID 171024106) is methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate is COC(=O)c1cc(CCl)cc(Br)c1OC(F)F.
What is the InChIKey of methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate?
The InChIKey is WMHYOEFZNLJOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF2O3/c1-16-9(15)6-2-5(4-12)3-7(11)8(6)17-10(13)14/h2-3,10H,4H2,1H3.
What are the key properties of methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate?
methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate has a molecular weight of 329.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 171024106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).