[(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate

C13H10BrFO2 — CID 121350894

IUPAC[(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate
SMILESO=C(OCC1(F)C[C@@H]1C#CBr)c1ccccc1
InChIInChI=1S/C13H10BrFO2/c14-7-6-11-8-13(11,15)9-17-12(16)10-4-2-1-3-5-10/h1-5,11H,8-9H2/t11-,13?/m0/s1
InChIKeyCLXGFYVAELFHLU-AMGKYWFPSA-N
MW297.12 g/mol
LogP2.93
Rot. Bonds3

About [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate

[(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate (PubChem CID 121350894) has the molecular formula C13H10BrFO2 and a molecular weight of 297.12 g/mol. Its IUPAC name is [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate.

Molecular Properties

Compound Name[(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate
PubChem CID121350894
Molecular FormulaC13H10BrFO2
Molecular Weight297.12 g/mol
Exact Mass295.98
IUPAC Name[(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate
SMILESO=C(OCC1(F)C[C@@H]1C#CBr)c1ccccc1
InChIInChI=1S/C13H10BrFO2/c14-7-6-11-8-13(11,15)9-17-12(16)10-4-2-1-3-5-10/h1-5,11H,8-9H2/t11-,13?/m0/s1
InChIKeyCLXGFYVAELFHLU-AMGKYWFPSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 155905212
[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate
CID 142743872
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
(1-methylcyclopropyl)methyl benzoate
CID 10465127
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
bromomethyl benzoate;thiirane
CID 175312292
[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525180
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate
CID 123592452
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate?
The IUPAC name of [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate (CID 121350894) is [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate.
What is the SMILES notation for [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate?
The canonical SMILES for [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate is O=C(OCC1(F)C[C@@H]1C#CBr)c1ccccc1.
What is the InChIKey of [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate?
The InChIKey is CLXGFYVAELFHLU-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H10BrFO2/c14-7-6-11-8-13(11,15)9-17-12(16)10-4-2-1-3-5-10/h1-5,11H,8-9H2/t11-,13?/m0/s1.
What are the key properties of [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate?
[(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate has a molecular weight of 297.12 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate is sourced from PubChem (CID 121350894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).