methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate

C10H8BrF3O2 — CID 12717578

IUPACmethyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8BrF3O2/c1-16-9(15)8(11)6-2-4-7(5-3-6)10(12,13)14/h2-5,8H,1H3
InChIKeyUZHYSRFTDJBAHL-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.31
Rot. Bonds2

About methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate

methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 12717578) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID12717578
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Namemethyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8BrF3O2/c1-16-9(15)8(11)6-2-4-7(5-3-6)10(12,13)14/h2-5,8H,1H3
InChIKeyUZHYSRFTDJBAHL-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate (CID 12717578) is methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(Br)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is UZHYSRFTDJBAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-16-9(15)8(11)6-2-4-7(5-3-6)10(12,13)14/h2-5,8H,1H3.
What are the key properties of methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 297.07 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 12717578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).