ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate

C6H7BrClF3O2 — CID 139915700

IUPACethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(Br)(CCl)C(F)(F)F
InChIInChI=1S/C6H7BrClF3O2/c1-2-13-4(12)5(7,3-8)6(9,10)11/h2-3H2,1H3
InChIKeySBRKHYMNKFUEEG-UHFFFAOYSA-N
MW283.47 g/mol
LogP2.48
Rot. Bonds3

About ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate

ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate (PubChem CID 139915700) has the molecular formula C6H7BrClF3O2 and a molecular weight of 283.47 g/mol. Its IUPAC name is ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate
PubChem CID139915700
Molecular FormulaC6H7BrClF3O2
Molecular Weight283.47 g/mol
Exact Mass281.93
IUPAC Nameethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(Br)(CCl)C(F)(F)F
InChIInChI=1S/C6H7BrClF3O2/c1-2-13-4(12)5(7,3-8)6(9,10)11/h2-3H2,1H3
InChIKeySBRKHYMNKFUEEG-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 52.48
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

ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 2,2-difluoro-5-oxoheptanoate
CID 102436729
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2,2-dibromobutanoate
CID 11265786
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate (CID 139915700) is ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate is CCOC(=O)C(Br)(CCl)C(F)(F)F.
What is the InChIKey of ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate?
The InChIKey is SBRKHYMNKFUEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrClF3O2/c1-2-13-4(12)5(7,3-8)6(9,10)11/h2-3H2,1H3.
What are the key properties of ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate?
ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate has a molecular weight of 283.47 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 139915700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).