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

C13H16F3NO2S — CID 135078550

IUPAC(NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
SMILESCOc1ccc(/C(=N\[S@@](=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)20(18)17-11(13(14,15)16)9-5-7-10(19-4)8-6-9/h5-8H,1-4H3/b17-11+/t20-/m0/s1
InChIKeyNRYAXYGIRFFNDH-KDMTZKAISA-N
MW307.34 g/mol
LogP3.51
Rot. Bonds3

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

(NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide (PubChem CID 135078550) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is (NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
PubChem CID135078550
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name(NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
SMILESCOc1ccc(/C(=N\[S@@](=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)20(18)17-11(13(14,15)16)9-5-7-10(19-4)8-6-9/h5-8H,1-4H3/b17-11+/t20-/m0/s1
InChIKeyNRYAXYGIRFFNDH-KDMTZKAISA-N
XLogP3.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxyphenyl)ethylidene]hydroxylamine
CID 5397262
1-(4-Methoxyphenyl)ethanone oxime
CID 5355943
(S,E)-2-Methyl-N-(2,2,2-trifluoro-1-(4-(4,4,4-trifluorobutoxy) phenyl)ethylidene)propane-2-sulfinamide
CID 117719625
(4-Methoxyphenyl)ethanone oxime
CID 96007
3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2881249
(R/S)-3-(4-Methoxy-phenyl)-4,5-dihydro-isoxazole-5-sulfonic acid amide
CID 11043347
Knusbhnbcnmzdc-wnegcbgqsa-
CID 44631676
5-(Fluoromethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 154714975
1-(4-Methoxyphenyl)ethanone o-methyloxime
CID 10910144
2,2,2-Trifluoro-1-(4-methoxyphenyl)-1-ethanone oxime
CID 10376114
5-(4-Methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole
CID 12562703
3-[[4-(Trifluoromethyl)phenoxy]methyl]-4,5-dihydro-1,2-thiazole 1,1-dioxide
CID 16664113

Frequently Asked Questions

What is the IUPAC name of (NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide?
The IUPAC name of (NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide (CID 135078550) is (NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide is COc1ccc(/C(=N\[S@@](=O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of (NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide?
The InChIKey is NRYAXYGIRFFNDH-KDMTZKAISA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-12(2,3)20(18)17-11(13(14,15)16)9-5-7-10(19-4)8-6-9/h5-8H,1-4H3/b17-11+/t20-/m0/s1.
What are the key properties of (NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide?
(NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide has a molecular weight of 307.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 135078550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).