propyl 2-bromo-2-fluoroacetate

C5H8BrFO2 — CID 134352619

IUPACpropyl 2-bromo-2-fluoroacetate
SMILESCCCOC(=O)C(F)Br
InChIInChI=1S/C5H8BrFO2/c1-2-3-9-5(8)4(6)7/h4H,2-3H2,1H3
InChIKeyXNXWPDYAHKZTIR-UHFFFAOYSA-N
MW199.02 g/mol
LogP1.63
Rot. Bonds3

About propyl 2-bromo-2-fluoroacetate

propyl 2-bromo-2-fluoroacetate (PubChem CID 134352619) has the molecular formula C5H8BrFO2 and a molecular weight of 199.02 g/mol. Its IUPAC name is propyl 2-bromo-2-fluoroacetate.

Molecular Properties

Compound Namepropyl 2-bromo-2-fluoroacetate
PubChem CID134352619
Molecular FormulaC5H8BrFO2
Molecular Weight199.02 g/mol
Exact Mass197.97
IUPAC Namepropyl 2-bromo-2-fluoroacetate
SMILESCCCOC(=O)C(F)Br
InChIInChI=1S/C5H8BrFO2/c1-2-3-9-5(8)4(6)7/h4H,2-3H2,1H3
InChIKeyXNXWPDYAHKZTIR-UHFFFAOYSA-N
XLogP1.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.02
LogP ≤ 51.63
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

propyl 2,3-dibromopropanoate
CID 522726
propyl 2,4-difluoro-3-oxobutanoate
CID 165358271
dipropyl 2,3-diiodobutanedioate
CID 87640369
dipropyl 2,3-dimethoxybutanedioate
CID 139989452
propyl (2S)-2-chloropropanoate
CID 40565872
propyl (2R)-2-methylbutanoate
CID 86306230
propyl 4-bromo-2-hydroxybutanoate
CID 54121081
propyl 2-amino-3-oxobutanoate
CID 174900765
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
CID 162536281
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2R)-2-amino-3-hydroxypropanoate
CID 55281348

Frequently Asked Questions

What is the IUPAC name of propyl 2-bromo-2-fluoroacetate?
The IUPAC name of propyl 2-bromo-2-fluoroacetate (CID 134352619) is propyl 2-bromo-2-fluoroacetate.
What is the SMILES notation for propyl 2-bromo-2-fluoroacetate?
The canonical SMILES for propyl 2-bromo-2-fluoroacetate is CCCOC(=O)C(F)Br.
What is the InChIKey of propyl 2-bromo-2-fluoroacetate?
The InChIKey is XNXWPDYAHKZTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrFO2/c1-2-3-9-5(8)4(6)7/h4H,2-3H2,1H3.
What are the key properties of propyl 2-bromo-2-fluoroacetate?
propyl 2-bromo-2-fluoroacetate has a molecular weight of 199.02 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-bromo-2-fluoroacetate is sourced from PubChem (CID 134352619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).