(4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one

C16H11BrFNO2 — CID 132604111

IUPAC(4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Br)cc2)[C@@]1(F)Cc1ccccc1
InChIInChI=1S/C16H11BrFNO2/c17-13-8-6-12(7-9-13)14-16(18,15(20)21-19-14)10-11-4-2-1-3-5-11/h1-9H,10H2/t16-/m0/s1
InChIKeyVQPJIYDQMMMGRX-INIZCTEOSA-N
MW348.17 g/mol
LogP3.66
Rot. Bonds3

About (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one

(4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one (PubChem CID 132604111) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one
PubChem CID132604111
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Name(4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Br)cc2)[C@@]1(F)Cc1ccccc1
InChIInChI=1S/C16H11BrFNO2/c17-13-8-6-12(7-9-13)14-16(18,15(20)21-19-14)10-11-4-2-1-3-5-11/h1-9H,10H2/t16-/m0/s1
InChIKeyVQPJIYDQMMMGRX-INIZCTEOSA-N
XLogP3.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one?
The IUPAC name of (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one (CID 132604111) is (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one.
What is the SMILES notation for (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one?
The canonical SMILES for (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one is O=C1ON=C(c2ccc(Br)cc2)[C@@]1(F)Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one?
The InChIKey is VQPJIYDQMMMGRX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c17-13-8-6-12(7-9-13)14-16(18,15(20)21-19-14)10-11-4-2-1-3-5-11/h1-9H,10H2/t16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one?
(4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one has a molecular weight of 348.17 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one is sourced from PubChem (CID 132604111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).