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

C10H7BrF4O2 — CID 122575610

IUPACmethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H7BrF4O2/c1-17-9(16)8(11)6-3-2-5(4-7(6)12)10(13,14)15/h2-4,8H,1H3
InChIKeyWMFKRASCNOAUTH-UHFFFAOYSA-N
MW315.06 g/mol
LogP3.45
Rot. Bonds2

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

methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 122575610) has the molecular formula C10H7BrF4O2 and a molecular weight of 315.06 g/mol. Its IUPAC name is methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
PubChem CID122575610
Molecular FormulaC10H7BrF4O2
Molecular Weight315.06 g/mol
Exact Mass313.96
IUPAC Namemethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H7BrF4O2/c1-17-9(16)8(11)6-3-2-5(4-7(6)12)10(13,14)15/h2-4,8H,1H3
InChIKeyWMFKRASCNOAUTH-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.06
LogP ≤ 53.45
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-[2-fluoro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate (CID 122575610) is methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate is COC(=O)C(Br)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is WMFKRASCNOAUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4O2/c1-17-9(16)8(11)6-3-2-5(4-7(6)12)10(13,14)15/h2-4,8H,1H3.
What are the key properties of methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate?
methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 315.06 g/mol, XLogP of 3.45, 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-[2-fluoro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 122575610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).