[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone

C13H13BrF3NO2 — CID 106832465

IUPAC[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1COCCN1C(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H13BrF3NO2/c1-8-7-20-5-4-18(8)12(19)10-6-9(13(15,16)17)2-3-11(10)14/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyGNPVDTFRGJSDBF-MRVPVSSYSA-N
MW352.15 g/mol
LogP3.33
Rot. Bonds1

About [2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone

[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 106832465) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is [2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
PubChem CID106832465
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1COCCN1C(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H13BrF3NO2/c1-8-7-20-5-4-18(8)12(19)10-6-9(13(15,16)17)2-3-11(10)14/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyGNPVDTFRGJSDBF-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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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone (CID 106832465) is [2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone is C[C@@H]1COCCN1C(=O)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of [2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The InChIKey is GNPVDTFRGJSDBF-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-8-7-20-5-4-18(8)12(19)10-6-9(13(15,16)17)2-3-11(10)14/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of [2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone?
[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-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-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 106832465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).