(2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide

C12H23F3N2O2S — CID 166259390

IUPAC(2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide
SMILESCCC(O)(CN[C@@H](CCSC)C(=O)N(C)C)C(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-5-11(19,12(13,14)15)8-16-9(6-7-20-4)10(18)17(2)3/h9,16,19H,5-8H2,1-4H3/t9-,11?/m0/s1
InChIKeyMNUCXPBZFLVAHQ-FTNKSUMCSA-N
MW316.39 g/mol
LogP1.49
Rot. Bonds8

About (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide

(2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide (PubChem CID 166259390) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide
PubChem CID166259390
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide
SMILESCCC(O)(CN[C@@H](CCSC)C(=O)N(C)C)C(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-5-11(19,12(13,14)15)8-16-9(6-7-20-4)10(18)17(2)3/h9,16,19H,5-8H2,1-4H3/t9-,11?/m0/s1
InChIKeyMNUCXPBZFLVAHQ-FTNKSUMCSA-N
XLogP1.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide (CID 166259390) is (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide is CCC(O)(CN[C@@H](CCSC)C(=O)N(C)C)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide?
The InChIKey is MNUCXPBZFLVAHQ-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-5-11(19,12(13,14)15)8-16-9(6-7-20-4)10(18)17(2)3/h9,16,19H,5-8H2,1-4H3/t9-,11?/m0/s1.
What are the key properties of (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide?
(2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide has a molecular weight of 316.39 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 166259390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).