ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate

C11H8BrF5O2 — CID 83197488

IUPACethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8BrF5O2/c1-2-19-11(18)5(12)3-4-6(13)8(15)10(17)9(16)7(4)14/h5H,2-3H2,1H3
InChIKeyXYFLAQQOJUIVIR-UHFFFAOYSA-N
MW347.08 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate

ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate (PubChem CID 83197488) has the molecular formula C11H8BrF5O2 and a molecular weight of 347.08 g/mol. Its IUPAC name is ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
PubChem CID83197488
Molecular FormulaC11H8BrF5O2
Molecular Weight347.08 g/mol
Exact Mass345.96
IUPAC Nameethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8BrF5O2/c1-2-19-11(18)5(12)3-4-6(13)8(15)10(17)9(16)7(4)14/h5H,2-3H2,1H3
InChIKeyXYFLAQQOJUIVIR-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-3-(2-bromo-4,6-difluorophenyl)propanoate
CID 83197948
diethyl (2S)-2-bromobutanedioate
CID 10422366
diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate
CID 54490655
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate
CID 87522904
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
ethyl 2-bromo-4-hydroxybutanoate
CID 13439669
ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate
CID 15467418
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
ethyl 2-bromo-4-iodobutanoate
CID 58845550
2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 113336755
ethyl (2R)-2-bromopropanoate
CID 7003709

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The IUPAC name of ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate (CID 83197488) is ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The canonical SMILES for ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate is CCOC(=O)C(Br)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The InChIKey is XYFLAQQOJUIVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O2/c1-2-19-11(18)5(12)3-4-6(13)8(15)10(17)9(16)7(4)14/h5H,2-3H2,1H3.
What are the key properties of ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate has a molecular weight of 347.08 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate is sourced from PubChem (CID 83197488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).