3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid

C12H13F3N2O2 — CID 112735039

IUPAC3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid
SMILESO=C(O)C(CC1CC1)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-6-8(3-4-16-10)17-9(11(18)19)5-7-1-2-7/h3-4,6-7,9H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyNISZPGCZKCFAHM-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.77
Rot. Bonds5

About 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid

3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid (PubChem CID 112735039) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid
PubChem CID112735039
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid
SMILESO=C(O)C(CC1CC1)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-6-8(3-4-16-10)17-9(11(18)19)5-7-1-2-7/h3-4,6-7,9H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyNISZPGCZKCFAHM-UHFFFAOYSA-N
XLogP2.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid (CID 112735039) is 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid is O=C(O)C(CC1CC1)Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid?
The InChIKey is NISZPGCZKCFAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)10-6-8(3-4-16-10)17-9(11(18)19)5-7-1-2-7/h3-4,6-7,9H,1-2,5H2,(H,16,17)(H,18,19).
What are the key properties of 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid?
3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid has a molecular weight of 274.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 112735039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).