2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid

C11H15F3N2O2S — CID 122127409

IUPAC2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid
SMILESCC(C)(CCNCc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C11H15F3N2O2S/c1-10(2,9(17)18)3-4-15-6-8-16-5-7(19-8)11(12,13)14/h5,15H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyDXDARYVVQCVXJF-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.75
Rot. Bonds6

About 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid

2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid (PubChem CID 122127409) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid
PubChem CID122127409
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid
SMILESCC(C)(CCNCc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C11H15F3N2O2S/c1-10(2,9(17)18)3-4-15-6-8-16-5-7(19-8)11(12,13)14/h5,15H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyDXDARYVVQCVXJF-UHFFFAOYSA-N
XLogP2.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid (CID 122127409) is 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid is CC(C)(CCNCc1ncc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid?
The InChIKey is DXDARYVVQCVXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-10(2,9(17)18)3-4-15-6-8-16-5-7(19-8)11(12,13)14/h5,15H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid?
2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid has a molecular weight of 296.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 122127409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).