(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

C13H15BrFNO3 — CID 97250594

IUPAC(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CO[C@@H](CO)CN1C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO3/c1-8-7-19-10(6-17)5-16(8)13(18)9-2-3-12(15)11(14)4-9/h2-4,8,10,17H,5-7H2,1H3/t8-,10-/m1/s1
InChIKeyQQPYIDFIIAYNBB-PSASIEDQSA-N
MW332.17 g/mol
LogP1.81
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 97250594) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID97250594
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CO[C@@H](CO)CN1C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO3/c1-8-7-19-10(6-17)5-16(8)13(18)9-2-3-12(15)11(14)4-9/h2-4,8,10,17H,5-7H2,1H3/t8-,10-/m1/s1
InChIKeyQQPYIDFIIAYNBB-PSASIEDQSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone with MolForge

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Related Compounds

(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81202851
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743
(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 81213448
(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 99606476
(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208453
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208144
[4-(difluoromethoxy)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81198572
[3-(chloromethyl)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81203352
(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81205909
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 103840444

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (CID 97250594) is (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is C[C@@H]1CO[C@@H](CO)CN1C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is QQPYIDFIIAYNBB-PSASIEDQSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-8-7-19-10(6-17)5-16(8)13(18)9-2-3-12(15)11(14)4-9/h2-4,8,10,17H,5-7H2,1H3/t8-,10-/m1/s1.
What are the key properties of (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 332.17 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 97250594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).