[2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone

C13H13BrF3NO2 — CID 172647312

IUPAC[2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2Br)CCO1
InChIInChI=1S/C13H13BrF3NO2/c1-8-7-18(5-6-20-8)12(19)9-3-2-4-10(11(9)14)13(15,16)17/h2-4,8H,5-7H2,1H3/t8-/m1/s1
InChIKeyJPYODFPMSMLKDF-MRVPVSSYSA-N
MW352.15 g/mol
LogP3.33
Rot. Bonds1

About [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone

[2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone (PubChem CID 172647312) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
PubChem CID172647312
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name[2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2Br)CCO1
InChIInChI=1S/C13H13BrF3NO2/c1-8-7-18(5-6-20-8)12(19)9-3-2-4-10(11(9)14)13(15,16)17/h2-4,8H,5-7H2,1H3/t8-/m1/s1
InChIKeyJPYODFPMSMLKDF-MRVPVSSYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 79885901
(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647311
(2-bromo-3-chlorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647316
(2-hydroxy-3-methylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42928657
(2-bromo-6-fluorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647340
(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103855429
[(2S)-2-methylmorpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51710382
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 80712132
[2-(aminomethyl)morpholin-4-yl]-(2-bromo-3-methylphenyl)methanone
CID 107983238
[2-(4-methylphenyl)morpholin-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121134814
[4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647360
(4-bromo-2-fluoro-3-methylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 171382981

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone (CID 172647312) is [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2Br)CCO1.
What is the InChIKey of [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone?
The InChIKey is JPYODFPMSMLKDF-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-8-7-18(5-6-20-8)12(19)9-3-2-4-10(11(9)14)13(15,16)17/h2-4,8H,5-7H2,1H3/t8-/m1/s1.
What are the key properties of [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone?
[2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone has a molecular weight of 352.15 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 172647312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).