(NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide

C12H13ClF3NOS — CID 135077952

IUPAC(NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(\c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H13ClF3NOS/c1-11(2,3)19(18)17-10(12(14,15)16)8-4-6-9(13)7-5-8/h4-7H,1-3H3/b17-10+/t19-/m1/s1
InChIKeyFQAWSAZOWFLXBD-RPXHZFJKSA-N
MW311.76 g/mol
LogP4.15
Rot. Bonds2

About (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 135077952) has the molecular formula C12H13ClF3NOS and a molecular weight of 311.76 g/mol. Its IUPAC name is (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
PubChem CID135077952
Molecular FormulaC12H13ClF3NOS
Molecular Weight311.76 g/mol
Exact Mass311.04
IUPAC Name(NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(\c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H13ClF3NOS/c1-11(2,3)19(18)17-10(12(14,15)16)8-4-6-9(13)7-5-8/h4-7H,1-3H3/b17-10+/t19-/m1/s1
InChIKeyFQAWSAZOWFLXBD-RPXHZFJKSA-N
XLogP4.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.15
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

Ethanone, 1-(4-chlorophenyl)-2,2,2-trifluoro-, oxime
CID 103437
[N(E),S(S)]-N-(4-chlorophenyl)methyleneperfluorobutanesulfinamide
CID 138395052
(S)-N-[(4-chlorophenyl)methylidene]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
CID 125477343
(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 46188500
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]hydroxylamine
CID 9576213
(NE,R)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 11637674
(NE,S)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 60150007
(NE,S)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 135078552
(S)-N-(4-chlorobenzylidene)-2-methylpropane-2-sulfinamide
CID 11817387
(S)-N-[(1E)-(4-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 12171905
1-(4-Chlorophenyl)-2,2,2-trifluoroethanoneoxime
CID 5484598
1-(4-Chlorophenyl)-2,2,2-trifluoroethanimine
CID 12236288

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide (CID 135077952) is (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C(\c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is FQAWSAZOWFLXBD-RPXHZFJKSA-N. The full InChI is InChI=1S/C12H13ClF3NOS/c1-11(2,3)19(18)17-10(12(14,15)16)8-4-6-9(13)7-5-8/h4-7H,1-3H3/b17-10+/t19-/m1/s1.
What are the key properties of (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 311.76 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135077952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).