(3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine

C12H15BrFNO — CID 59543862

IUPAC(3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO/c1-9-8-16-5-4-15(9)7-10-2-3-11(13)12(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyYKISYKHVQLTFJR-VIFPVBQESA-N
MW288.16 g/mol
LogP2.81
Rot. Bonds2

About (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine

(3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine (PubChem CID 59543862) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine
PubChem CID59543862
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name(3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO/c1-9-8-16-5-4-15(9)7-10-2-3-11(13)12(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyYKISYKHVQLTFJR-VIFPVBQESA-N
XLogP2.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine (CID 59543862) is (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine is C[C@H]1COCCN1Cc1ccc(Br)c(F)c1.
What is the InChIKey of (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine?
The InChIKey is YKISYKHVQLTFJR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-9-8-16-5-4-15(9)7-10-2-3-11(13)12(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine?
(3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine has a molecular weight of 288.16 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-bromo-3-fluorophenyl)methyl]-3-methylmorpholine is sourced from PubChem (CID 59543862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).