(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide

C14H18F3NOS — CID 135077946

IUPAC(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(\CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H18F3NOS/c1-13(2,3)20(19)18-12(14(15,16)17)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/b18-12+/t20-/m1/s1
InChIKeyKBQMRCFJSRKKPU-VOMPUTFMSA-N
MW305.36 g/mol
LogP4.08
Rot. Bonds4

About (NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide

(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide (PubChem CID 135077946) has the molecular formula C14H18F3NOS and a molecular weight of 305.36 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide
PubChem CID135077946
Molecular FormulaC14H18F3NOS
Molecular Weight305.36 g/mol
Exact Mass305.11
IUPAC Name(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(\CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H18F3NOS/c1-13(2,3)20(19)18-12(14(15,16)17)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/b18-12+/t20-/m1/s1
InChIKeyKBQMRCFJSRKKPU-VOMPUTFMSA-N
XLogP4.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.08
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

(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 46188500
(NE,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802
(NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide
CID 89158770
(NE,R)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 11637674
(NE,R)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 16083440
(NE,S)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 60150007
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
CID 135077950
(NE,R)-N-[1-(4-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 135083708
(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide
CID 139180627
tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium
CID 164668628
tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cyclododecylidene]amino]sulfanium
CID 164668637
(NE)-1,1,1-trifluoro-N-(1-phenylethylidene)methanesulfinamide
CID 176438315

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide (CID 135077946) is (NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C(\CCc1ccccc1)C(F)(F)F.
What is the InChIKey of (NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide?
The InChIKey is KBQMRCFJSRKKPU-VOMPUTFMSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-13(2,3)20(19)18-12(14(15,16)17)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/b18-12+/t20-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide?
(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide has a molecular weight of 305.36 g/mol, XLogP of 4.08, 4 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-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide is sourced from PubChem (CID 135077946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).