(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide

C13H16F3NOS — CID 135077950

IUPAC(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
SMILESCc1ccc(/C(=N\[S@](=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NOS/c1-9-5-7-10(8-6-9)11(13(14,15)16)17-19(18)12(2,3)4/h5-8H,1-4H3/b17-11+/t19-/m1/s1
InChIKeyJYVWHDJYWKBNBK-GTENMVSRSA-N
MW291.34 g/mol
LogP3.81
Rot. Bonds2

About (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide (PubChem CID 135077950) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
PubChem CID135077950
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
SMILESCc1ccc(/C(=N\[S@](=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NOS/c1-9-5-7-10(8-6-9)11(13(14,15)16)17-19(18)12(2,3)4/h5-8H,1-4H3/b17-11+/t19-/m1/s1
InChIKeyJYVWHDJYWKBNBK-GTENMVSRSA-N
XLogP3.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide
CID 154506647
(NZ,S)-2-methyl-N-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 71560122
(S)-N-(2,2-dimethyl-1-phenylpropylidene)-2-methylpropane-2-sulfinamide
CID 123778184
2-[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino]oxyacetamide
CID 71321698
ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate
CID 76779928
(R)-N-[1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 86715725
2-methyl-N-[(E)-6-methyl-2-(4-methylphenyl)hept-2-en-4-ylidene]propane-2-sulfinamide
CID 123383336
(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
(3E)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one
CID 10968586
(3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one
CID 10681013
(NZ)-N-[2-amino-2-methyl-1-(4-methylphenyl)propylidene]hydroxylamine
CID 12586213

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide (CID 135077950) is (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide is Cc1ccc(/C(=N\[S@](=O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide?
The InChIKey is JYVWHDJYWKBNBK-GTENMVSRSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-9-5-7-10(8-6-9)11(13(14,15)16)17-19(18)12(2,3)4/h5-8H,1-4H3/b17-11+/t19-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide has a molecular weight of 291.34 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 135077950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).