(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide

C12H14F3NOS — CID 87446436

IUPAC(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NOS/c1-11(2,3)18(17)16-8-9-4-6-10(7-5-9)12(13,14)15/h4-8H,1-3H3/b16-8+
InChIKeyOQNNEZXIDMCZPZ-LZYBPNLTSA-N
MW277.31 g/mol
LogP3.59
Rot. Bonds2

About (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide

(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide (PubChem CID 87446436) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
PubChem CID87446436
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NOS/c1-11(2,3)18(17)16-8-9-4-6-10(7-5-9)12(13,14)15/h4-8H,1-3H3/b16-8+
InChIKeyOQNNEZXIDMCZPZ-LZYBPNLTSA-N
XLogP3.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.59
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

Benzaldehyde, 4-(trifluoromethyl)-, oxime
CID 3056297
4-(Trifluoromethyl)benzaldehyde oxime
CID 9588261
4-Methyl-N-(4-trifluoromethyl-benzylidene)-benzenesulfonamide
CID 9581575
[N(E),S(S)]-N-phenylmethyleneperfluorobutanesulfinamide
CID 138395047
[N(E),S(S)]-N-(4-methylphenyl)methyleneperfluorobutanesulfinamide
CID 138395048
[N(E),S(S)]-N-(3-Fluorophenyl)methyleneperfluorobutanesulfinamide
CID 138395053
[N(E),S(S)]-N-(2-Fluorophenyl)methyleneperfluorobutanesulfinamide
CID 138395054
Benzaldehyde, p-trifluoromethyl-, oxime, sodium salt
CID 23703287
CID 5395688
CID 5395688
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
CID 125477219
(S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
CID 125477285
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide
CID 125477428

Frequently Asked Questions

What is the IUPAC name of (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
The IUPAC name of (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide (CID 87446436) is (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide is CC(C)(C)S(=O)/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
The InChIKey is OQNNEZXIDMCZPZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-11(2,3)18(17)16-8-9-4-6-10(7-5-9)12(13,14)15/h4-8H,1-3H3/b16-8+.
What are the key properties of (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
(NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide has a molecular weight of 277.31 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 87446436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).