3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid

C11H12ClF3N2O2 — CID 55007491

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClF3N2O2/c1-6(10(18)19)5-17(2)9-8(12)3-7(4-16-9)11(13,14)15/h3-4,6H,5H2,1-2H3,(H,18,19)
InChIKeyZWFNJUUYOXMZDC-UHFFFAOYSA-N
MW296.68 g/mol
LogP2.91
Rot. Bonds4

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid (PubChem CID 55007491) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid
PubChem CID55007491
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClF3N2O2/c1-6(10(18)19)5-17(2)9-8(12)3-7(4-16-9)11(13,14)15/h3-4,6H,5H2,1-2H3,(H,18,19)
InChIKeyZWFNJUUYOXMZDC-UHFFFAOYSA-N
XLogP2.91
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid (CID 55007491) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)c1ncc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is ZWFNJUUYOXMZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c1-6(10(18)19)5-17(2)9-8(12)3-7(4-16-9)11(13,14)15/h3-4,6H,5H2,1-2H3,(H,18,19).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 296.68 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).