(3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine

C11H12BrF3N2O — CID 168956211

IUPAC(3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O/c1-7-6-18-3-2-17(7)10-9(11(13,14)15)4-8(12)5-16-10/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyYBQDEYYNIRXEKX-ZETCQYMHSA-N
MW325.13 g/mol
LogP3.09
Rot. Bonds1

About (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine

(3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine (PubChem CID 168956211) has the molecular formula C11H12BrF3N2O and a molecular weight of 325.13 g/mol. Its IUPAC name is (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine
PubChem CID168956211
Molecular FormulaC11H12BrF3N2O
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC Name(3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O/c1-7-6-18-3-2-17(7)10-9(11(13,14)15)4-8(12)5-16-10/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyYBQDEYYNIRXEKX-ZETCQYMHSA-N
XLogP3.09
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine (CID 168956211) is (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine is C[C@H]1COCCN1c1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine?
The InChIKey is YBQDEYYNIRXEKX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrF3N2O/c1-7-6-18-3-2-17(7)10-9(11(13,14)15)4-8(12)5-16-10/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine?
(3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine has a molecular weight of 325.13 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methylmorpholine is sourced from PubChem (CID 168956211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).