(2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine

C15H18BrF2NO3 — CID 58847137

IUPAC(2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2c(C3OCCO3)cc(Br)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C15H18BrF2NO3/c1-8-6-19(7-9(2)22-8)14-10(15-20-3-4-21-15)5-11(16)12(17)13(14)18/h5,8-9,15H,3-4,6-7H2,1-2H3/t8-,9+
InChIKeyRPEIZBMRSATVBE-DTORHVGOSA-N
MW378.21 g/mol
LogP3.39
Rot. Bonds2

About (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine

(2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine (PubChem CID 58847137) has the molecular formula C15H18BrF2NO3 and a molecular weight of 378.21 g/mol. Its IUPAC name is (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine
PubChem CID58847137
Molecular FormulaC15H18BrF2NO3
Molecular Weight378.21 g/mol
Exact Mass377.04
IUPAC Name(2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2c(C3OCCO3)cc(Br)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C15H18BrF2NO3/c1-8-6-19(7-9(2)22-8)14-10(15-20-3-4-21-15)5-11(16)12(17)13(14)18/h5,8-9,15H,3-4,6-7H2,1-2H3/t8-,9+
InChIKeyRPEIZBMRSATVBE-DTORHVGOSA-N
XLogP3.39
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine (CID 58847137) is (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2c(C3OCCO3)cc(Br)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine?
The InChIKey is RPEIZBMRSATVBE-DTORHVGOSA-N. The full InChI is InChI=1S/C15H18BrF2NO3/c1-8-6-19(7-9(2)22-8)14-10(15-20-3-4-21-15)5-11(16)12(17)13(14)18/h5,8-9,15H,3-4,6-7H2,1-2H3/t8-,9+.
What are the key properties of (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine has a molecular weight of 378.21 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[4-bromo-6-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 58847137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).