(2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine

C13H17BrFNO — CID 58266689

IUPAC(2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(Cc2ccc(Br)cc2F)C[C@H](C)O1
InChIInChI=1S/C13H17BrFNO/c1-9-6-16(7-10(2)17-9)8-11-3-4-12(14)5-13(11)15/h3-5,9-10H,6-8H2,1-2H3/t9-,10+
InChIKeySXTWNSJTGBITPY-AOOOYVTPSA-N
MW302.19 g/mol
LogP3.20
Rot. Bonds2

About (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine

(2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine (PubChem CID 58266689) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine
PubChem CID58266689
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name(2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(Cc2ccc(Br)cc2F)C[C@H](C)O1
InChIInChI=1S/C13H17BrFNO/c1-9-6-16(7-10(2)17-9)8-11-3-4-12(14)5-13(11)15/h3-5,9-10H,6-8H2,1-2H3/t9-,10+
InChIKeySXTWNSJTGBITPY-AOOOYVTPSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine (CID 58266689) is (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine is C[C@@H]1CN(Cc2ccc(Br)cc2F)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine?
The InChIKey is SXTWNSJTGBITPY-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-9-6-16(7-10(2)17-9)8-11-3-4-12(14)5-13(11)15/h3-5,9-10H,6-8H2,1-2H3/t9-,10+.
What are the key properties of (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine has a molecular weight of 302.19 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(4-bromo-2-fluorophenyl)methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 58266689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).