1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone

C14H14BrFO5 — CID 22838515

IUPAC1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)[C@]1(O)[C@H](F)C(Br)O[C@@H]1CO
InChIInChI=1S/C14H14BrFO5/c1-7(18)8-4-2-3-5-9(8)12(19)14(20)10(6-17)21-13(15)11(14)16/h2-5,10-11,13,17,20H,6H2,1H3/t10-,11-,13?,14-/m1/s1
InChIKeyCYLLVFFISOWGNJ-QQRHHHIZSA-N
MW361.16 g/mol
LogP1.25
Rot. Bonds4

About 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone

1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone (PubChem CID 22838515) has the molecular formula C14H14BrFO5 and a molecular weight of 361.16 g/mol. Its IUPAC name is 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone
PubChem CID22838515
Molecular FormulaC14H14BrFO5
Molecular Weight361.16 g/mol
Exact Mass360.00
IUPAC Name1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)[C@]1(O)[C@H](F)C(Br)O[C@@H]1CO
InChIInChI=1S/C14H14BrFO5/c1-7(18)8-4-2-3-5-9(8)12(19)14(20)10(6-17)21-13(15)11(14)16/h2-5,10-11,13,17,20H,6H2,1H3/t10-,11-,13?,14-/m1/s1
InChIKeyCYLLVFFISOWGNJ-QQRHHHIZSA-N
XLogP1.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone (CID 22838515) is 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone is CC(=O)c1ccccc1C(=O)[C@]1(O)[C@H](F)C(Br)O[C@@H]1CO.
What is the InChIKey of 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone?
The InChIKey is CYLLVFFISOWGNJ-QQRHHHIZSA-N. The full InChI is InChI=1S/C14H14BrFO5/c1-7(18)8-4-2-3-5-9(8)12(19)14(20)10(6-17)21-13(15)11(14)16/h2-5,10-11,13,17,20H,6H2,1H3/t10-,11-,13?,14-/m1/s1.
What are the key properties of 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone?
1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone has a molecular weight of 361.16 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3S,4S)-5-bromo-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carbonyl]phenyl]ethanone is sourced from PubChem (CID 22838515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).