N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide

C13H15F3N2OS — CID 102178621

IUPACN-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c1-11(2,3)20(19)18-12(9-17,13(14,15)16)10-7-5-4-6-8-10/h4-8,18H,1-3H3/t12-,20?/m1/s1
InChIKeyHHZROTJQLLZVNN-ZRIYNBNISA-N
MW304.34 g/mol
LogP3.02
Rot. Bonds3

About N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide (PubChem CID 102178621) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide
PubChem CID102178621
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC NameN-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c1-11(2,3)20(19)18-12(9-17,13(14,15)16)10-7-5-4-6-8-10/h4-8,18H,1-3H3/t12-,20?/m1/s1
InChIKeyHHZROTJQLLZVNN-ZRIYNBNISA-N
XLogP3.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide
CID 134996941
(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-phenyl-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 72714285
N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide
CID 102178622
2-methyl-N-[(2R)-3-methyl-2-phenylbutan-2-yl]propane-2-sulfinamide
CID 15370362
(S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide
CID 163849727
N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 134281754
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
(S)-N-[(1R)-1-diethylphosphoryl-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 135006095
2-(tert-butylsulfinylamino)-2-phenylbutanoic acid
CID 118565605
(R)-2-methyl-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]propane-2-sulfinamide
CID 71659595
(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409315
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide (CID 102178621) is N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](C#N)(c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HHZROTJQLLZVNN-ZRIYNBNISA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-11(2,3)20(19)18-12(9-17,13(14,15)16)10-7-5-4-6-8-10/h4-8,18H,1-3H3/t12-,20?/m1/s1.
What are the key properties of N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 304.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 102178621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).