methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate

C12H13BrF2O3 — CID 171017399

IUPACmethyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)F)cc(CBr)c1C
InChIInChI=1S/C12H13BrF2O3/c1-7-8(5-11(16)17-2)3-10(18-12(14)15)4-9(7)6-13/h3-4,12H,5-6H2,1-2H3
InChIKeyHNFRWDPXQXOVNM-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.21
Rot. Bonds5

About methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate

methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate (PubChem CID 171017399) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
PubChem CID171017399
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Namemethyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)F)cc(CBr)c1C
InChIInChI=1S/C12H13BrF2O3/c1-7-8(5-11(16)17-2)3-10(18-12(14)15)4-9(7)6-13/h3-4,12H,5-6H2,1-2H3
InChIKeyHNFRWDPXQXOVNM-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.21
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

2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
CID 171023330
methyl 2-[2-(bromomethyl)-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171017767
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017182
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171017398
2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid
CID 171023844
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-6-methylphenyl]acetate
CID 171016120
methyl 2-[5-(chloromethyl)-3-(difluoromethoxy)-2-methylphenyl]acetate
CID 171019175
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate
CID 171019426
methyl 2-(3-bromo-5-methoxy-2-methylphenyl)acetate
CID 154729409
methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134658183

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
The IUPAC name of methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate (CID 171017399) is methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
The canonical SMILES for methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate is COC(=O)Cc1cc(OC(F)F)cc(CBr)c1C.
What is the InChIKey of methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
The InChIKey is HNFRWDPXQXOVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c1-7-8(5-11(16)17-2)3-10(18-12(14)15)4-9(7)6-13/h3-4,12H,5-6H2,1-2H3.
What are the key properties of methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate has a molecular weight of 323.13 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate is sourced from PubChem (CID 171017399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).