3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid

C11H13F3N2O2 — CID 3106368

IUPAC3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-6(2)9(10(17)18)16-8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBCFIHQUDURXWQA-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.62
Rot. Bonds4

About 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid

3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid (PubChem CID 3106368) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
PubChem CID3106368
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-6(2)9(10(17)18)16-8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBCFIHQUDURXWQA-UHFFFAOYSA-N
XLogP2.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid (CID 3106368) is 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid is CC(C)C(Nc1ccc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid?
The InChIKey is BCFIHQUDURXWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-6(2)9(10(17)18)16-8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid?
3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 3106368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).