methyl 2-bromo-3,3,3-trifluoropropanoate

C4H4BrF3O2 — CID 2782385

IUPACmethyl 2-bromo-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(Br)C(F)(F)F
InChIInChI=1S/C4H4BrF3O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3
InChIKeyBFNLYVZMYOKODI-UHFFFAOYSA-N
MW220.97 g/mol
LogP1.49
Rot. Bonds1

About methyl 2-bromo-3,3,3-trifluoropropanoate

methyl 2-bromo-3,3,3-trifluoropropanoate (PubChem CID 2782385) has the molecular formula C4H4BrF3O2 and a molecular weight of 220.97 g/mol. Its IUPAC name is methyl 2-bromo-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3,3,3-trifluoropropanoate
PubChem CID2782385
Molecular FormulaC4H4BrF3O2
Molecular Weight220.97 g/mol
Exact Mass219.93
IUPAC Namemethyl 2-bromo-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(Br)C(F)(F)F
InChIInChI=1S/C4H4BrF3O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3
InChIKeyBFNLYVZMYOKODI-UHFFFAOYSA-N
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.97
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate
CID 131854470
2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid
CID 57306551
2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one
CID 151490866
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate
CID 101265293
methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
CID 139604101
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl 2-amino-4,4,4-trifluoro-3-methoxybutanoate
CID 167732301
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate
CID 175407875
methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate
CID 547908

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-bromo-3,3,3-trifluoropropanoate (CID 2782385) is methyl 2-bromo-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-bromo-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-bromo-3,3,3-trifluoropropanoate is COC(=O)C(Br)C(F)(F)F.
What is the InChIKey of methyl 2-bromo-3,3,3-trifluoropropanoate?
The InChIKey is BFNLYVZMYOKODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrF3O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3.
What are the key properties of methyl 2-bromo-3,3,3-trifluoropropanoate?
methyl 2-bromo-3,3,3-trifluoropropanoate has a molecular weight of 220.97 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3,3,3-trifluoropropanoate is sourced from PubChem (CID 2782385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).