3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid

C11H12ClF3N2O2 — CID 61010318

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3N2O2/c1-2-17(4-3-9(18)19)10-8(12)5-7(6-16-10)11(13,14)15/h5-6H,2-4H2,1H3,(H,18,19)
InChIKeyGACQCKRLJLVBCE-UHFFFAOYSA-N
MW296.68 g/mol
LogP3.05
Rot. Bonds5

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid (PubChem CID 61010318) 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]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid
PubChem CID61010318
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3N2O2/c1-2-17(4-3-9(18)19)10-8(12)5-7(6-16-10)11(13,14)15/h5-6H,2-4H2,1H3,(H,18,19)
InChIKeyGACQCKRLJLVBCE-UHFFFAOYSA-N
XLogP3.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 53.05
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]-ethylamino]propanoic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid (CID 61010318) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid?
The InChIKey is GACQCKRLJLVBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c1-2-17(4-3-9(18)19)10-8(12)5-7(6-16-10)11(13,14)15/h5-6H,2-4H2,1H3,(H,18,19).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanoic acid has a molecular weight of 296.68 g/mol, XLogP of 3.05, 5 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]-ethylamino]propanoic acid is sourced from PubChem (CID 61010318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).