4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid

C12H11F3N2O2 — CID 79216388

IUPAC4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)8-2-4-10(16-6-8)17-9-3-1-7(5-9)11(18)19/h1-4,6-7,9H,5H2,(H,16,17)(H,18,19)
InChIKeyKXRMBMPHPHYUMI-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.54
Rot. Bonds3

About 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216388) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216388
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)8-2-4-10(16-6-8)17-9-3-1-7(5-9)11(18)19/h1-4,6-7,9H,5H2,(H,16,17)(H,18,19)
InChIKeyKXRMBMPHPHYUMI-UHFFFAOYSA-N
XLogP2.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 79216388) is 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(Nc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is KXRMBMPHPHYUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-12(14,15)8-2-4-10(16-6-8)17-9-3-1-7(5-9)11(18)19/h1-4,6-7,9H,5H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 272.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).