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

C15H19BrFNO3 — CID 58847268

IUPAC(2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2c(F)cc(Br)cc2C2OCCO2)C[C@H](C)O1
InChIInChI=1S/C15H19BrFNO3/c1-9-7-18(8-10(2)21-9)14-12(15-19-3-4-20-15)5-11(16)6-13(14)17/h5-6,9-10,15H,3-4,7-8H2,1-2H3/t9-,10+
InChIKeyPLZOBTXASVIEMU-AOOOYVTPSA-N
MW360.22 g/mol
LogP3.25
Rot. Bonds2

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

(2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine (PubChem CID 58847268) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is (2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine
PubChem CID58847268
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name(2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2c(F)cc(Br)cc2C2OCCO2)C[C@H](C)O1
InChIInChI=1S/C15H19BrFNO3/c1-9-7-18(8-10(2)21-9)14-12(15-19-3-4-20-15)5-11(16)6-13(14)17/h5-6,9-10,15H,3-4,7-8H2,1-2H3/t9-,10+
InChIKeyPLZOBTXASVIEMU-AOOOYVTPSA-N
XLogP3.25
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine (CID 58847268) is (2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2c(F)cc(Br)cc2C2OCCO2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine?
The InChIKey is PLZOBTXASVIEMU-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c1-9-7-18(8-10(2)21-9)14-12(15-19-3-4-20-15)5-11(16)6-13(14)17/h5-6,9-10,15H,3-4,7-8H2,1-2H3/t9-,10+.
What are the key properties of (2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[4-bromo-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine has a molecular weight of 360.22 g/mol, XLogP of 3.25, 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-2-(1,3-dioxolan-2-yl)-6-fluorophenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 58847268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).