methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate

C9H6BrF3O2 — CID 131522838

IUPACmethyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate
SMILESCOC(=O)Cc1c(F)c(F)cc(Br)c1F
InChIInChI=1S/C9H6BrF3O2/c1-15-7(14)2-4-8(12)5(10)3-6(11)9(4)13/h3H,2H2,1H3
InChIKeyAQDOZHFJMRGRDP-UHFFFAOYSA-N
MW283.04 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate

methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate (PubChem CID 131522838) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate
PubChem CID131522838
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Namemethyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate
SMILESCOC(=O)Cc1c(F)c(F)cc(Br)c1F
InChIInChI=1S/C9H6BrF3O2/c1-15-7(14)2-4-8(12)5(10)3-6(11)9(4)13/h3H,2H2,1H3
InChIKeyAQDOZHFJMRGRDP-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
CID 117111600
methyl 2-(2-bromo-4,6-difluorophenyl)acetate
CID 130729909
methyl 2-(3-bromo-2-fluoro-6-hydroxyphenyl)acetate
CID 131117804
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 2-(3-bromo-6-fluoro-2-methylphenyl)acetate
CID 131455080
methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
CID 121228008
ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate
CID 134633247
methyl 2-(5-bromo-2-fluoro-4-hydroxyphenyl)acetate
CID 131090787
methyl 2-(3-bromo-2,4-difluorophenyl)acetate
CID 131171218
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-[4-bromo-2-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 134673667
methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate
CID 117275049

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate?
The IUPAC name of methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate (CID 131522838) is methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate is COC(=O)Cc1c(F)c(F)cc(Br)c1F.
What is the InChIKey of methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate?
The InChIKey is AQDOZHFJMRGRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-15-7(14)2-4-8(12)5(10)3-6(11)9(4)13/h3H,2H2,1H3.
What are the key properties of methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate?
methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate has a molecular weight of 283.04 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate is sourced from PubChem (CID 131522838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).