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

C13H15F3N2OS — CID 11507753

IUPAC(R)-N-[(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-MPBGBICISA-N
MW304.34 g/mol
LogP3.02
Rot. Bonds3

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

(R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide (PubChem CID 11507753) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is (R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide
PubChem CID11507753
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name(R)-N-[(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-MPBGBICISA-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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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide (CID 11507753) is (R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-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 (R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HHZROTJQLLZVNN-MPBGBICISA-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 (R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide?
(R)-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 (R)-N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 11507753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).