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

C12H12ClF3N2O2 — CID 60828860

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(c1ncc(C(F)(F)F)cc1Cl)C1CC1
InChIInChI=1S/C12H12ClF3N2O2/c13-9-5-7(12(14,15)16)6-17-11(9)18(8-1-2-8)4-3-10(19)20/h5-6,8H,1-4H2,(H,19,20)
InChIKeyWYAIWMTWMOLNRN-UHFFFAOYSA-N
MW308.69 g/mol
LogP3.20
Rot. Bonds5

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

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid (PubChem CID 60828860) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid
PubChem CID60828860
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(c1ncc(C(F)(F)F)cc1Cl)C1CC1
InChIInChI=1S/C12H12ClF3N2O2/c13-9-5-7(12(14,15)16)6-17-11(9)18(8-1-2-8)4-3-10(19)20/h5-6,8H,1-4H2,(H,19,20)
InChIKeyWYAIWMTWMOLNRN-UHFFFAOYSA-N
XLogP3.20
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 53.20
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]-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid (CID 60828860) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid is O=C(O)CCN(c1ncc(C(F)(F)F)cc1Cl)C1CC1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid?
The InChIKey is WYAIWMTWMOLNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-9-5-7(12(14,15)16)6-17-11(9)18(8-1-2-8)4-3-10(19)20/h5-6,8H,1-4H2,(H,19,20).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]propanoic acid has a molecular weight of 308.69 g/mol, XLogP of 3.20, 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]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 60828860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).