(5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone

C11H12BrFN2O2 — CID 172647405

IUPAC(5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(F)ncc2Br)CCO1
InChIInChI=1S/C11H12BrFN2O2/c1-7-6-15(2-3-17-7)11(16)8-4-10(13)14-5-9(8)12/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyNXPVAFSJJCKKOP-ZETCQYMHSA-N
MW303.13 g/mol
LogP1.84
Rot. Bonds1

About (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone

(5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone (PubChem CID 172647405) has the molecular formula C11H12BrFN2O2 and a molecular weight of 303.13 g/mol. Its IUPAC name is (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone
PubChem CID172647405
Molecular FormulaC11H12BrFN2O2
Molecular Weight303.13 g/mol
Exact Mass302.01
IUPAC Name(5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(F)ncc2Br)CCO1
InChIInChI=1S/C11H12BrFN2O2/c1-7-6-15(2-3-17-7)11(16)8-4-10(13)14-5-9(8)12/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyNXPVAFSJJCKKOP-ZETCQYMHSA-N
XLogP1.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-4-pyridinyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172648043
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349
(4-bromo-2-fluoro-3-methylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 171382981
(2,5-dichloro-4-pyridinyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172648286
(2-amino-5-bromo-4-pyridinyl)-(2-ethylmorpholin-4-yl)methanone
CID 114193900
(2-bromo-4-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647327
(6-bromo-1-methylindol-3-yl)-(2-methylmorpholin-4-yl)methanone
CID 172654878
(2-bromo-6-fluorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647340
(3-bromothiophen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 47039165
(5-bromo-3-methylfuran-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 56814055
(2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55141157
(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647311

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone (CID 172647405) is (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone is C[C@H]1CN(C(=O)c2cc(F)ncc2Br)CCO1.
What is the InChIKey of (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone?
The InChIKey is NXPVAFSJJCKKOP-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrFN2O2/c1-7-6-15(2-3-17-7)11(16)8-4-10(13)14-5-9(8)12/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone?
(5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone has a molecular weight of 303.13 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluoro-4-pyridinyl)-[(2S)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 172647405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).