2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate

C4H3BrF4O2 — CID 162536281

IUPAC2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
SMILESO=C(OCC(F)(F)F)C(F)Br
InChIInChI=1S/C4H3BrF4O2/c5-2(6)3(10)11-1-4(7,8)9/h2H,1H2
InChIKeyFUFVKOFRVISCFK-UHFFFAOYSA-N
MW238.96 g/mol
LogP1.78
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate

2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate (PubChem CID 162536281) has the molecular formula C4H3BrF4O2 and a molecular weight of 238.96 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
PubChem CID162536281
Molecular FormulaC4H3BrF4O2
Molecular Weight238.96 g/mol
Exact Mass237.93
IUPAC Name2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
SMILESO=C(OCC(F)(F)F)C(F)Br
InChIInChI=1S/C4H3BrF4O2/c5-2(6)3(10)11-1-4(7,8)9/h2H,1H2
InChIKeyFUFVKOFRVISCFK-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.96
LogP ≤ 51.78
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

bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
2,2,2-trifluoroethyl 2,2,3,3-tetrafluoropropanoate
CID 134247680
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 15170731
2,2,2-trifluoroethyl 2-sulfooxypropanoate
CID 118687555
propyl 2-bromo-2-fluoroacetate
CID 134352619
2,2,2-trifluoroethyl 2-methylbut-3-enoate
CID 88901214
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate
CID 88550832
2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559844
2,2,2-trifluoroethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672142
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
CID 18939209

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate (CID 162536281) is 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate is O=C(OCC(F)(F)F)C(F)Br.
What is the InChIKey of 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate?
The InChIKey is FUFVKOFRVISCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrF4O2/c5-2(6)3(10)11-1-4(7,8)9/h2H,1H2.
What are the key properties of 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate?
2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate has a molecular weight of 238.96 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate is sourced from PubChem (CID 162536281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).