ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate

C9H11BrF2O2 — CID 162341501

IUPACethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C12CC(Br)(C1)C2
InChIInChI=1S/C9H11BrF2O2/c1-2-14-6(13)9(11,12)7-3-8(10,4-7)5-7/h2-5H2,1H3
InChIKeyIMSHADVTEHBWRJ-UHFFFAOYSA-N
MW269.08 g/mol
LogP2.50
Rot. Bonds3

About ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate

ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate (PubChem CID 162341501) has the molecular formula C9H11BrF2O2 and a molecular weight of 269.08 g/mol. Its IUPAC name is ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate
PubChem CID162341501
Molecular FormulaC9H11BrF2O2
Molecular Weight269.08 g/mol
Exact Mass267.99
IUPAC Nameethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C12CC(Br)(C1)C2
InChIInChI=1S/C9H11BrF2O2/c1-2-14-6(13)9(11,12)7-3-8(10,4-7)5-7/h2-5H2,1H3
InChIKeyIMSHADVTEHBWRJ-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 52.50
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

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CID 79852429
ethyl 2-(3-ethoxy-1-hydroxycyclobutyl)-2,2-difluoroacetate
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diethyl 2,2,9,9-tetrafluorodecanedioate
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ethyl 2,2-difluoro-3-methylsulfinylpropanoate
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ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
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diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
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ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate (CID 162341501) is ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)C12CC(Br)(C1)C2.
What is the InChIKey of ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate?
The InChIKey is IMSHADVTEHBWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2O2/c1-2-14-6(13)9(11,12)7-3-8(10,4-7)5-7/h2-5H2,1H3.
What are the key properties of ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate?
ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate has a molecular weight of 269.08 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate is sourced from PubChem (CID 162341501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).