N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C9H19F3N2O2S — CID 89072382

IUPACN-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCN[C@H](CN(C)S(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H19F3N2O2S/c1-8(2,3)7(13-4)6-14(5)17(15,16)9(10,11)12/h7,13H,6H2,1-5H3/t7-/m1/s1
InChIKeyJAJRFDIIVXPFIP-SSDOTTSWSA-N
MW276.32 g/mol
LogP1.40
Rot. Bonds4

About N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 89072382) has the molecular formula C9H19F3N2O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID89072382
Molecular FormulaC9H19F3N2O2S
Molecular Weight276.32 g/mol
Exact Mass276.11
IUPAC NameN-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCN[C@H](CN(C)S(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H19F3N2O2S/c1-8(2,3)7(13-4)6-14(5)17(15,16)9(10,11)12/h7,13H,6H2,1-5H3/t7-/m1/s1
InChIKeyJAJRFDIIVXPFIP-SSDOTTSWSA-N
XLogP1.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 89072382) is N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is CN[C@H](CN(C)S(=O)(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is JAJRFDIIVXPFIP-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H19F3N2O2S/c1-8(2,3)7(13-4)6-14(5)17(15,16)9(10,11)12/h7,13H,6H2,1-5H3/t7-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 276.32 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 89072382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).