(NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide

C12H15F3N2O2S — CID 87194381

IUPAC(NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C12H15F3N2O2S/c1-11(2,3)20(18)17-6-9-4-5-10(7-16-9)19-8-12(13,14)15/h4-7H,8H2,1-3H3/b17-6+
InChIKeyVHPLBGLTPFEDGM-UBKPWBPPSA-N
MW308.33 g/mol
LogP2.90
Rot. Bonds4

About (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide

(NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide (PubChem CID 87194381) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide
PubChem CID87194381
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name(NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C12H15F3N2O2S/c1-11(2,3)20(18)17-6-9-4-5-10(7-16-9)19-8-12(13,14)15/h4-7H,8H2,1-3H3/b17-6+
InChIKeyVHPLBGLTPFEDGM-UBKPWBPPSA-N
XLogP2.90
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide?
The IUPAC name of (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide (CID 87194381) is (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide is CC(C)(C)S(=O)/N=C/c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide?
The InChIKey is VHPLBGLTPFEDGM-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-11(2,3)20(18)17-6-9-4-5-10(7-16-9)19-8-12(13,14)15/h4-7H,8H2,1-3H3/b17-6+.
What are the key properties of (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide?
(NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide has a molecular weight of 308.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 87194381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).