2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide

C13H17F3N2O2S — CID 67291056

IUPAC2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide
SMILESCc1nc(C=NS(=O)C(C)(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c1-9-11(20-8-13(14,15)16)6-5-10(18-9)7-17-21(19)12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyMTQOZGFJUALXAU-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.21
Rot. Bonds4

About 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide

2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide (PubChem CID 67291056) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide
PubChem CID67291056
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide
SMILESCc1nc(C=NS(=O)C(C)(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c1-9-11(20-8-13(14,15)16)6-5-10(18-9)7-17-21(19)12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyMTQOZGFJUALXAU-UHFFFAOYSA-N
XLogP3.21
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.21
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 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide (CID 67291056) is 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide is Cc1nc(C=NS(=O)C(C)(C)C)ccc1OCC(F)(F)F.
What is the InChIKey of 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide?
The InChIKey is MTQOZGFJUALXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-9-11(20-8-13(14,15)16)6-5-10(18-9)7-17-21(19)12(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide?
2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide has a molecular weight of 322.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 67291056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).