(3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one

C16H13BrFNO — CID 71568857

IUPAC(3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@@H](c2ccccc2)[C@@]1(F)Br
InChIInChI=1S/C16H13BrFNO/c17-16(18)14(13-9-5-2-6-10-13)19(15(16)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2/t14-,16-/m0/s1
InChIKeyGFMOGZXVFJWTRQ-HOCLYGCPSA-N
MW334.19 g/mol
LogP3.83
Rot. Bonds3

About (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one

(3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one (PubChem CID 71568857) has the molecular formula C16H13BrFNO and a molecular weight of 334.19 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one
PubChem CID71568857
Molecular FormulaC16H13BrFNO
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name(3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@@H](c2ccccc2)[C@@]1(F)Br
InChIInChI=1S/C16H13BrFNO/c17-16(18)14(13-9-5-2-6-10-13)19(15(16)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2/t14-,16-/m0/s1
InChIKeyGFMOGZXVFJWTRQ-HOCLYGCPSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one (CID 71568857) is (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one is O=C1N(Cc2ccccc2)[C@@H](c2ccccc2)[C@@]1(F)Br.
What is the InChIKey of (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one?
The InChIKey is GFMOGZXVFJWTRQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H13BrFNO/c17-16(18)14(13-9-5-2-6-10-13)19(15(16)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2/t14-,16-/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one?
(3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one has a molecular weight of 334.19 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one is sourced from PubChem (CID 71568857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).