(2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine

C19H18Cl2FNO3 — CID 89044960

IUPAC(2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine
SMILESON1[C@H](c2ccc(OC3CCOCC3)cc2F)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2FNO3/c20-15-4-1-11(9-16(15)21)18-19(23(18)24)14-3-2-13(10-17(14)22)26-12-5-7-25-8-6-12/h1-4,9-10,12,18-19,24H,5-8H2/t18-,19+,23?/m0/s1
InChIKeyZDRCNVOQQGYRTE-HXIJRHRVSA-N
MW398.26 g/mol
LogP5.18
Rot. Bonds4

About (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine

(2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine (PubChem CID 89044960) has the molecular formula C19H18Cl2FNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine.

Molecular Properties

Compound Name(2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine
PubChem CID89044960
Molecular FormulaC19H18Cl2FNO3
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Name(2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine
SMILESON1[C@H](c2ccc(OC3CCOCC3)cc2F)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2FNO3/c20-15-4-1-11(9-16(15)21)18-19(23(18)24)14-3-2-13(10-17(14)22)26-12-5-7-25-8-6-12/h1-4,9-10,12,18-19,24H,5-8H2/t18-,19+,23?/m0/s1
InChIKeyZDRCNVOQQGYRTE-HXIJRHRVSA-N
XLogP5.18
TPSA41.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine?
The IUPAC name of (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine (CID 89044960) is (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine.
What is the SMILES notation for (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine?
The canonical SMILES for (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine is ON1[C@H](c2ccc(OC3CCOCC3)cc2F)[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine?
The InChIKey is ZDRCNVOQQGYRTE-HXIJRHRVSA-N. The full InChI is InChI=1S/C19H18Cl2FNO3/c20-15-4-1-11(9-16(15)21)18-19(23(18)24)14-3-2-13(10-17(14)22)26-12-5-7-25-8-6-12/h1-4,9-10,12,18-19,24H,5-8H2/t18-,19+,23?/m0/s1.
What are the key properties of (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine?
(2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine has a molecular weight of 398.26 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,4-dichlorophenyl)-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-1-hydroxyaziridine is sourced from PubChem (CID 89044960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).