(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C10H9F3N2O2 — CID 70828247

IUPAC(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCNc1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C10H9F3N2O2/c1-14-9-6(3-5-8(16)17)2-4-7(15-9)10(11,12)13/h2-5H,1H3,(H,14,15)(H,16,17)/b5-3+
InChIKeyGFGXAYIRFMRDGJ-HWKANZROSA-N
MW246.19 g/mol
LogP2.24
Rot. Bonds3

About (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 70828247) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID70828247
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCNc1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C10H9F3N2O2/c1-14-9-6(3-5-8(16)17)2-4-7(15-9)10(11,12)13/h2-5H,1H3,(H,14,15)(H,16,17)/b5-3+
InChIKeyGFGXAYIRFMRDGJ-HWKANZROSA-N
XLogP2.24
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 70828247) is (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is CNc1nc(C(F)(F)F)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is GFGXAYIRFMRDGJ-HWKANZROSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c1-14-9-6(3-5-8(16)17)2-4-7(15-9)10(11,12)13/h2-5H,1H3,(H,14,15)(H,16,17)/b5-3+.
What are the key properties of (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 246.19 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 70828247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).