(2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine

C13H18F3NOS — CID 95975680

IUPAC(2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESC[C@@H](CC[S@@](C)=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-10(7-8-19(2)18)17-9-11-5-3-4-6-12(11)13(14,15)16/h3-6,10,17H,7-9H2,1-2H3/t10-,19+/m0/s1
InChIKeyAYMORIRDTGNWQU-APBUJDDRSA-N
MW293.35 g/mol
LogP2.95
Rot. Bonds6

About (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine

(2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 95975680) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID95975680
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name(2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESC[C@@H](CC[S@@](C)=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-10(7-8-19(2)18)17-9-11-5-3-4-6-12(11)13(14,15)16/h3-6,10,17H,7-9H2,1-2H3/t10-,19+/m0/s1
InChIKeyAYMORIRDTGNWQU-APBUJDDRSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 95975680) is (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine is C[C@@H](CC[S@@](C)=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is AYMORIRDTGNWQU-APBUJDDRSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-10(7-8-19(2)18)17-9-11-5-3-4-6-12(11)13(14,15)16/h3-6,10,17H,7-9H2,1-2H3/t10-,19+/m0/s1.
What are the key properties of (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine?
(2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 293.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 95975680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).