(3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine

C13H17BrFNO — CID 59543856

IUPAC(3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine
SMILESC[C@H]1COC[C@H](C)N1Cc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO/c1-9-7-17-8-10(2)16(9)6-11-3-4-12(14)13(15)5-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyUKXZLWREBIGTJT-UWVGGRQHSA-N
MW302.19 g/mol
LogP3.20
Rot. Bonds2

About (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine

(3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine (PubChem CID 59543856) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine.

Molecular Properties

Compound Name(3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine
PubChem CID59543856
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name(3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine
SMILESC[C@H]1COC[C@H](C)N1Cc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO/c1-9-7-17-8-10(2)16(9)6-11-3-4-12(14)13(15)5-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyUKXZLWREBIGTJT-UWVGGRQHSA-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 (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine?
The IUPAC name of (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine (CID 59543856) is (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine.
What is the SMILES notation for (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine?
The canonical SMILES for (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine is C[C@H]1COC[C@H](C)N1Cc1ccc(Br)c(F)c1.
What is the InChIKey of (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine?
The InChIKey is UKXZLWREBIGTJT-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-9-7-17-8-10(2)16(9)6-11-3-4-12(14)13(15)5-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine?
(3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-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 (3S,5S)-4-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylmorpholine is sourced from PubChem (CID 59543856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).