(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide

C13H16F3NOS — CID 138750553

IUPAC(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NOS/c1-9(17-19(18)12(2,3)4)10-6-5-7-11(8-10)13(14,15)16/h5-8H,1-4H3/b17-9+/t19-/m1/s1
InChIKeyRGCDMDCADQIEBR-KFVRLDSISA-N
MW291.34 g/mol
LogP3.98
Rot. Bonds2

About (NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide (PubChem CID 138750553) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
PubChem CID138750553
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NOS/c1-9(17-19(18)12(2,3)4)10-6-5-7-11(8-10)13(14,15)16/h5-8H,1-4H3/b17-9+/t19-/m1/s1
InChIKeyRGCDMDCADQIEBR-KFVRLDSISA-N
XLogP3.98
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 ≤ 53.98
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,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 153283559
(S)-N-[1-(3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 131748352
(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914
tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
CID 169313694
dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine
CID 126960444
N-[1-(3,5-dichlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 142732732
(NE,S)-N-[1-(3,5-dichlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 118110610
(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 167376084
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
2-chloro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 16555887
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide (CID 138750553) is (NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide?
The InChIKey is RGCDMDCADQIEBR-KFVRLDSISA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-9(17-19(18)12(2,3)4)10-6-5-7-11(8-10)13(14,15)16/h5-8H,1-4H3/b17-9+/t19-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide has a molecular weight of 291.34 g/mol, XLogP of 3.98, 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-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 138750553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).