(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone

C18H16BrF3N2O3 — CID 46100342

IUPAC(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
SMILESO=C(c1cccc(Br)n1)N1CCOC(COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H16BrF3N2O3/c19-16-6-2-5-15(23-16)17(25)24-7-8-26-14(10-24)11-27-13-4-1-3-12(9-13)18(20,21)22/h1-6,9,14H,7-8,10-11H2
InChIKeyODNKEIBNXPYFJN-UHFFFAOYSA-N
MW445.24 g/mol
LogP3.78
Rot. Bonds4

About (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone

(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone (PubChem CID 46100342) has the molecular formula C18H16BrF3N2O3 and a molecular weight of 445.24 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
PubChem CID46100342
Molecular FormulaC18H16BrF3N2O3
Molecular Weight445.24 g/mol
Exact Mass444.03
IUPAC Name(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
SMILESO=C(c1cccc(Br)n1)N1CCOC(COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H16BrF3N2O3/c19-16-6-2-5-15(23-16)17(25)24-7-8-26-14(10-24)11-27-13-4-1-3-12(9-13)18(20,21)22/h1-6,9,14H,7-8,10-11H2
InChIKeyODNKEIBNXPYFJN-UHFFFAOYSA-N
XLogP3.78
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone?
The IUPAC name of (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone (CID 46100342) is (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone.
What is the SMILES notation for (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone?
The canonical SMILES for (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone is O=C(c1cccc(Br)n1)N1CCOC(COc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone?
The InChIKey is ODNKEIBNXPYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N2O3/c19-16-6-2-5-15(23-16)17(25)24-7-8-26-14(10-24)11-27-13-4-1-3-12(9-13)18(20,21)22/h1-6,9,14H,7-8,10-11H2.
What are the key properties of (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone?
(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone has a molecular weight of 445.24 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 46100342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).