(3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one

C17H12BrF4NO — CID 102127551

IUPAC(3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)[C@]1(F)Br
InChIInChI=1S/C17H12BrF4NO/c18-16(19)14(12-6-8-13(9-7-12)17(20,21)22)23(15(16)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2/t14-,16-/m1/s1
InChIKeyIRGARFMXXOBQOP-GDBMZVCRSA-N
MW402.19 g/mol
LogP4.85
Rot. Bonds3

About (3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one

(3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one (PubChem CID 102127551) has the molecular formula C17H12BrF4NO and a molecular weight of 402.19 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
PubChem CID102127551
Molecular FormulaC17H12BrF4NO
Molecular Weight402.19 g/mol
Exact Mass401.00
IUPAC Name(3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)[C@]1(F)Br
InChIInChI=1S/C17H12BrF4NO/c18-16(19)14(12-6-8-13(9-7-12)17(20,21)22)23(15(16)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2/t14-,16-/m1/s1
InChIKeyIRGARFMXXOBQOP-GDBMZVCRSA-N
XLogP4.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 54.85
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-Benzyl-3,3-difluoro-4-phenylazetidin-2-one
CID 4129570
1-Benzyl-3,3-difluoro-4-(3-fluorophenyl)azetidin-2-one
CID 4394287
1-Benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 5019380
(4R)-1-benzyl-3,3-difluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 7742119
(4R)-1-benzyl-3,3-difluoro-4-phenylazetidin-2-one
CID 7742121
(4S)-1-benzyl-3,3-difluoro-4-phenylazetidin-2-one
CID 7742122
2-Azetidinone, 1-(diphenylmethyl)-3,3-difluoro-
CID 11265761
(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-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 102127552
(3S,4R)-1-benzyl-3-fluoro-3-(4-methylphenyl)-4-phenylazetidin-2-one
CID 122232904
(Rs)-1-[3-(trifluoromethyl)benzyl]-4-phenylazetidin-2-one
CID 129707215

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one (CID 102127551) is (3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one is O=C1N(Cc2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)[C@]1(F)Br.
What is the InChIKey of (3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The InChIKey is IRGARFMXXOBQOP-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H12BrF4NO/c18-16(19)14(12-6-8-13(9-7-12)17(20,21)22)23(15(16)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2/t14-,16-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
(3S,4R)-1-benzyl-3-bromo-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one has a molecular weight of 402.19 g/mol, XLogP of 4.85, 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-3-fluoro-4-[4-(trifluoromethyl)phenyl]azetidin-2-one is sourced from PubChem (CID 102127551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).