(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate

C13H14BrFO3 — CID 123592452

IUPAC(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate
SMILESCC1(F)CC(COC(=O)c2ccccc2)OC1Br
InChIInChI=1S/C13H14BrFO3/c1-13(15)7-10(18-12(13)14)8-17-11(16)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3
InChIKeyKYDKXKNZKRVURH-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.08
Rot. Bonds3

About (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate

(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate (PubChem CID 123592452) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate
PubChem CID123592452
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Name(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate
SMILESCC1(F)CC(COC(=O)c2ccccc2)OC1Br
InChIInChI=1S/C13H14BrFO3/c1-13(15)7-10(18-12(13)14)8-17-11(16)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3
InChIKeyKYDKXKNZKRVURH-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 175083432
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
(8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate
CID 78053789
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate
CID 139571779
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate?
The IUPAC name of (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate (CID 123592452) is (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate.
What is the SMILES notation for (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate?
The canonical SMILES for (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate is CC1(F)CC(COC(=O)c2ccccc2)OC1Br.
What is the InChIKey of (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate?
The InChIKey is KYDKXKNZKRVURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-13(15)7-10(18-12(13)14)8-17-11(16)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3.
What are the key properties of (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate?
(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate has a molecular weight of 317.15 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate is sourced from PubChem (CID 123592452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).