methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate

C9H6Br2F2O2 — CID 121228008

IUPACmethyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
SMILESCOC(=O)Cc1cc(F)c(Br)c(Br)c1F
InChIInChI=1S/C9H6Br2F2O2/c1-15-6(14)3-4-2-5(12)7(10)8(11)9(4)13/h2H,3H2,1H3
InChIKeySOLNVDFPJHSQQN-UHFFFAOYSA-N
MW343.95 g/mol
LogP3.21
Rot. Bonds2

About methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate

methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate (PubChem CID 121228008) has the molecular formula C9H6Br2F2O2 and a molecular weight of 343.95 g/mol. Its IUPAC name is methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
PubChem CID121228008
Molecular FormulaC9H6Br2F2O2
Molecular Weight343.95 g/mol
Exact Mass341.87
IUPAC Namemethyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
SMILESCOC(=O)Cc1cc(F)c(Br)c(Br)c1F
InChIInChI=1S/C9H6Br2F2O2/c1-15-6(14)3-4-2-5(12)7(10)8(11)9(4)13/h2H,3H2,1H3
InChIKeySOLNVDFPJHSQQN-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.95
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-bromo-2,4-difluorophenyl)acetate
CID 131171218
methyl 2-(3-bromo-2-fluoro-4-methylphenyl)acetate
CID 171015076
methyl 2-(5-bromo-2-fluoro-3-hydroxyphenyl)acetate
CID 130663727
1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one
CID 117115023
methyl 2-(2,5-difluoro-4-hydroxyphenyl)acetate
CID 91755192
methyl 2-[2-(chloromethyl)-4,5-difluorophenyl]acetate
CID 171019400
methyl 2-(5-bromo-2-fluoro-4-hydroxyphenyl)acetate
CID 131090787
methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate
CID 131522838
methyl 2-(6-bromo-4-fluoro-3-pyridinyl)acetate
CID 130776518
methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002
methyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228358

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate?
The IUPAC name of methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate (CID 121228008) is methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate.
What is the SMILES notation for methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate?
The canonical SMILES for methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate is COC(=O)Cc1cc(F)c(Br)c(Br)c1F.
What is the InChIKey of methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate?
The InChIKey is SOLNVDFPJHSQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F2O2/c1-15-6(14)3-4-2-5(12)7(10)8(11)9(4)13/h2H,3H2,1H3.
What are the key properties of methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate?
methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate has a molecular weight of 343.95 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate is sourced from PubChem (CID 121228008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).