(E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid

C12H11F3N2O4 — CID 103211923

IUPAC(E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)COCC(F)(F)F)n1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)7-21-6-10(18)17-9-3-1-2-8(16-9)4-5-11(19)20/h1-5H,6-7H2,(H,19,20)(H,16,17,18)/b5-4+
InChIKeyNYBRZUCKYHAZLZ-SNAWJCMRSA-N
MW304.22 g/mol
LogP1.70
Rot. Bonds6

About (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid (PubChem CID 103211923) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid
PubChem CID103211923
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name(E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)COCC(F)(F)F)n1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)7-21-6-10(18)17-9-3-1-2-8(16-9)4-5-11(19)20/h1-5H,6-7H2,(H,19,20)(H,16,17,18)/b5-4+
InChIKeyNYBRZUCKYHAZLZ-SNAWJCMRSA-N
XLogP1.70
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid (CID 103211923) is (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)COCC(F)(F)F)n1.
What is the InChIKey of (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is NYBRZUCKYHAZLZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)7-21-6-10(18)17-9-3-1-2-8(16-9)4-5-11(19)20/h1-5H,6-7H2,(H,19,20)(H,16,17,18)/b5-4+.
What are the key properties of (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 304.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 103211923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).