N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine

C20H24F3N3O2S — CID 123447459

IUPACN-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine
SMILESCNC(C)/C(=N\c1ccccc1C)S(=O)Cc1nccc(OCC(F)(F)F)c1C
InChIInChI=1S/C20H24F3N3O2S/c1-13-7-5-6-8-16(13)26-19(15(3)24-4)29(27)11-17-14(2)18(9-10-25-17)28-12-20(21,22)23/h5-10,15,24H,11-12H2,1-4H3/b26-19+
InChIKeyYSMSFCSRSFDFKX-LGUFXXKBSA-N
MW427.49 g/mol
LogP4.23
Rot. Bonds7

About N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine

N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine (PubChem CID 123447459) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine
PubChem CID123447459
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC NameN-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine
SMILESCNC(C)/C(=N\c1ccccc1C)S(=O)Cc1nccc(OCC(F)(F)F)c1C
InChIInChI=1S/C20H24F3N3O2S/c1-13-7-5-6-8-16(13)26-19(15(3)24-4)29(27)11-17-14(2)18(9-10-25-17)28-12-20(21,22)23/h5-10,15,24H,11-12H2,1-4H3/b26-19+
InChIKeyYSMSFCSRSFDFKX-LGUFXXKBSA-N
XLogP4.23
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine?
The IUPAC name of N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine (CID 123447459) is N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine.
What is the SMILES notation for N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine?
The canonical SMILES for N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine is CNC(C)/C(=N\c1ccccc1C)S(=O)Cc1nccc(OCC(F)(F)F)c1C.
What is the InChIKey of N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine?
The InChIKey is YSMSFCSRSFDFKX-LGUFXXKBSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-13-7-5-6-8-16(13)26-19(15(3)24-4)29(27)11-17-14(2)18(9-10-25-17)28-12-20(21,22)23/h5-10,15,24H,11-12H2,1-4H3/b26-19+.
What are the key properties of N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine?
N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine has a molecular weight of 427.49 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylphenyl)imino-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]propan-2-amine is sourced from PubChem (CID 123447459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).