(3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one

C16H12BrClFNO — CID 135061124

IUPAC(3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](c2ccccc2Cl)[C@]1(F)Br
InChIInChI=1S/C16H12BrClFNO/c17-16(19)14(12-8-4-5-9-13(12)18)20(15(16)21)10-11-6-2-1-3-7-11/h1-9,14H,10H2/t14-,16-/m1/s1
InChIKeyNIMWNUPLJCTGEH-GDBMZVCRSA-N
MW368.63 g/mol
LogP4.48
Rot. Bonds3

About (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one

(3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one (PubChem CID 135061124) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one
PubChem CID135061124
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC Name(3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](c2ccccc2Cl)[C@]1(F)Br
InChIInChI=1S/C16H12BrClFNO/c17-16(19)14(12-8-4-5-9-13(12)18)20(15(16)21)10-11-6-2-1-3-7-11/h1-9,14H,10H2/t14-,16-/m1/s1
InChIKeyNIMWNUPLJCTGEH-GDBMZVCRSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Chloro-6-fluorophenyl)acetyl]-2-(3-fluorophenyl)pyrrolidine
CID 45924511
2-(2-Chlorophenyl)-1-[2-(3-fluorophenyl)pyrrolidin-1-YL]ethan-1-one
CID 50746994
2-(2-Chloro-4-fluorophenyl)-1-[2-(3-fluorophenyl)pyrrolidin-1-YL]ethan-1-one
CID 50747020
1-[2-(2-Chlorophenyl)pyrrolidin-1-YL]-2-(3-fluorophenyl)ethan-1-one
CID 50747084
1-[2-(2-Chlorophenyl)pyrrolidin-1-YL]-2-(4-fluorophenyl)ethan-1-one
CID 50747085
2-(2-Chloro-6-fluorophenyl)-1-[2-(4-fluorophenyl)pyrrolidin-1-YL]ethan-1-one
CID 50747123
(3R,4S)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one
CID 71568857
(3S,4R)-1-benzyl-3-bromo-3-fluoro-4-phenylazetidin-2-one
CID 101502418
(3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 102127551
(3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one
CID 122232906
(3S,4R)-1-benzyl-3-bromo-4-(4-chlorophenyl)-3-fluoroazetidin-2-one
CID 134950386
(3S,4R)-1-benzyl-3-bromo-3-fluoro-4-(4-methylphenyl)azetidin-2-one
CID 134950434

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one (CID 135061124) is (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one is O=C1N(Cc2ccccc2)[C@H](c2ccccc2Cl)[C@]1(F)Br.
What is the InChIKey of (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one?
The InChIKey is NIMWNUPLJCTGEH-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c17-16(19)14(12-8-4-5-9-13(12)18)20(15(16)21)10-11-6-2-1-3-7-11/h1-9,14H,10H2/t14-,16-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one?
(3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one has a molecular weight of 368.63 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-bromo-4-(2-chlorophenyl)-3-fluoroazetidin-2-one is sourced from PubChem (CID 135061124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).