2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide

C8H16F6N2O2S — CID 175340314

IUPAC2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide
SMILESCC(C)C(C)(C)NC(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H14F3N.CH2F3NO2S/c1-5(2)6(3,4)11-7(8,9)10;2-1(3,4)8(5,6)7/h5,11H,1-4H3;(H2,5,6,7)
InChIKeyODSJYOSKUJNJKX-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.33
Rot. Bonds2

About 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide

2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide (PubChem CID 175340314) has the molecular formula C8H16F6N2O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide
PubChem CID175340314
Molecular FormulaC8H16F6N2O2S
Molecular Weight318.28 g/mol
Exact Mass318.08
IUPAC Name2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide
SMILESCC(C)C(C)(C)NC(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H14F3N.CH2F3NO2S/c1-5(2)6(3,4)11-7(8,9)10;2-1(3,4)8(5,6)7/h5,11H,1-4H3;(H2,5,6,7)
InChIKeyODSJYOSKUJNJKX-UHFFFAOYSA-N
XLogP2.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide?
The IUPAC name of 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide (CID 175340314) is 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide.
What is the SMILES notation for 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide?
The canonical SMILES for 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide is CC(C)C(C)(C)NC(F)(F)F.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide?
The InChIKey is ODSJYOSKUJNJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N.CH2F3NO2S/c1-5(2)6(3,4)11-7(8,9)10;2-1(3,4)8(5,6)7/h5,11H,1-4H3;(H2,5,6,7).
What are the key properties of 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide?
2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide has a molecular weight of 318.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-(trifluoromethyl)butan-2-amine;trifluoromethanesulfonamide is sourced from PubChem (CID 175340314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).