(NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide

C13H16BrF3N2OS — CID 118664091

IUPAC(NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(\CCC(F)(F)F)c1cccc(Br)n1
InChIInChI=1S/C13H16BrF3N2OS/c1-12(2,3)21(20)19-10(7-8-13(15,16)17)9-5-4-6-11(14)18-9/h4-6H,7-8H2,1-3H3/b19-10+/t21-/m1/s1
InChIKeyZAWFBAKFVFWSEY-IDQDRXHYSA-N
MW385.25 g/mol
LogP4.44
Rot. Bonds4

About (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide (PubChem CID 118664091) has the molecular formula C13H16BrF3N2OS and a molecular weight of 385.25 g/mol. Its IUPAC name is (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide
PubChem CID118664091
Molecular FormulaC13H16BrF3N2OS
Molecular Weight385.25 g/mol
Exact Mass384.01
IUPAC Name(NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(\CCC(F)(F)F)c1cccc(Br)n1
InChIInChI=1S/C13H16BrF3N2OS/c1-12(2,3)21(20)19-10(7-8-13(15,16)17)9-5-4-6-11(14)18-9/h4-6H,7-8H2,1-3H3/b19-10+/t21-/m1/s1
InChIKeyZAWFBAKFVFWSEY-IDQDRXHYSA-N
XLogP4.44
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide (CID 118664091) is (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C(\CCC(F)(F)F)c1cccc(Br)n1.
What is the InChIKey of (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZAWFBAKFVFWSEY-IDQDRXHYSA-N. The full InChI is InChI=1S/C13H16BrF3N2OS/c1-12(2,3)21(20)19-10(7-8-13(15,16)17)9-5-4-6-11(14)18-9/h4-6H,7-8H2,1-3H3/b19-10+/t21-/m1/s1.
What are the key properties of (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 385.25 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-(6-bromo-2-pyridinyl)-4,4,4-trifluorobutylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118664091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).