(2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine

C21H18FNO — CID 11544255

IUPAC(2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine
SMILESCOc1ccc([C@H]2N(c3ccccc3)[C@]2(F)c2ccccc2)cc1
InChIInChI=1S/C21H18FNO/c1-24-19-14-12-16(13-15-19)20-21(22,17-8-4-2-5-9-17)23(20)18-10-6-3-7-11-18/h2-15,20H,1H3/t20-,21-,23?/m1/s1
InChIKeyQLDQJPGQQQWWEQ-OJOWTSHBSA-N
MW319.38 g/mol
LogP5.08
Rot. Bonds4

About (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine

(2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine (PubChem CID 11544255) has the molecular formula C21H18FNO and a molecular weight of 319.38 g/mol. Its IUPAC name is (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine.

Molecular Properties

Compound Name(2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine
PubChem CID11544255
Molecular FormulaC21H18FNO
Molecular Weight319.38 g/mol
Exact Mass319.14
IUPAC Name(2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine
SMILESCOc1ccc([C@H]2N(c3ccccc3)[C@]2(F)c2ccccc2)cc1
InChIInChI=1S/C21H18FNO/c1-24-19-14-12-16(13-15-19)20-21(22,17-8-4-2-5-9-17)23(20)18-10-6-3-7-11-18/h2-15,20H,1H3/t20-,21-,23?/m1/s1
InChIKeyQLDQJPGQQQWWEQ-OJOWTSHBSA-N
XLogP5.08
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
3-(4-methoxyphenyl)-1,2,2-trimethylaziridine
CID 162398178
(3S,4R)-3-fluoro-4-(4-methoxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 10644055
(4S,5R)-4,5-bis(4-methoxyphenyl)-1,3-diphenylimidazolidine
CID 10961096
(3S,4R)-1,3-bis(4-methoxyphenyl)-3-methylsulfanyl-4-phenylazetidin-2-one
CID 102160186
2-chloro-2-fluoro-1,3-diphenylaziridine
CID 23265826
(2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)-2-phenylaziridine-2-carbonitrile
CID 132563057
cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
CID 135020770
(3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6554715
(2R,3R)-2-decyl-1-(4-methoxyphenyl)-2-methyl-3-phenylaziridine
CID 71378075
4-[(2R,3R)-2-(4-methoxyphenyl)-3-methyl-4-oxo-1-phenylazetidin-3-yl]benzenediazonium
CID 11092078
[(3S,4R)-3-(4-methoxyphenyl)-4-phenyl-2-(2-phenylpropan-2-yl)oxazetidin-4-yl]methanol
CID 101407263

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine?
The IUPAC name of (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine (CID 11544255) is (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine.
What is the SMILES notation for (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine?
The canonical SMILES for (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine is COc1ccc([C@H]2N(c3ccccc3)[C@]2(F)c2ccccc2)cc1.
What is the InChIKey of (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine?
The InChIKey is QLDQJPGQQQWWEQ-OJOWTSHBSA-N. The full InChI is InChI=1S/C21H18FNO/c1-24-19-14-12-16(13-15-19)20-21(22,17-8-4-2-5-9-17)23(20)18-10-6-3-7-11-18/h2-15,20H,1H3/t20-,21-,23?/m1/s1.
What are the key properties of (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine?
(2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine has a molecular weight of 319.38 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-fluoro-3-(4-methoxyphenyl)-1,2-diphenylaziridine is sourced from PubChem (CID 11544255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).