methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate

C10H8BrClF2O3 — CID 171012622

IUPACmethyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(Cl)ccc(OC(F)F)c1CBr
InChIInChI=1S/C10H8BrClF2O3/c1-16-9(15)8-5(4-11)7(17-10(13)14)3-2-6(8)12/h2-3,10H,4H2,1H3
InChIKeyKFDRXOAZNIZULF-UHFFFAOYSA-N
MW329.52 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate

methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate (PubChem CID 171012622) has the molecular formula C10H8BrClF2O3 and a molecular weight of 329.52 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate
PubChem CID171012622
Molecular FormulaC10H8BrClF2O3
Molecular Weight329.52 g/mol
Exact Mass327.93
IUPAC Namemethyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(Cl)ccc(OC(F)F)c1CBr
InChIInChI=1S/C10H8BrClF2O3/c1-16-9(15)8-5(4-11)7(17-10(13)14)3-2-6(8)12/h2-3,10H,4H2,1H3
InChIKeyKFDRXOAZNIZULF-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134645930
1-[2-bromo-6-chloro-3-(difluoromethoxy)phenyl]ethanone
CID 131586322
methyl 2,3-dibromo-6-(difluoromethoxy)benzoate
CID 134648331
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
1-[2-bromo-3-chloro-6-(difluoromethoxy)phenyl]ethanone
CID 131586320
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 2-[2,3-dibromo-6-(difluoromethoxy)phenyl]acetate
CID 134634019
methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
CID 134649446
methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
CID 171018787

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate (CID 171012622) is methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate is COC(=O)c1c(Cl)ccc(OC(F)F)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate?
The InChIKey is KFDRXOAZNIZULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF2O3/c1-16-9(15)8-5(4-11)7(17-10(13)14)3-2-6(8)12/h2-3,10H,4H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate?
methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate has a molecular weight of 329.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate is sourced from PubChem (CID 171012622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).