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

C12H13F3N2O3 — CID 68782815

IUPAC(E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCOCCNc1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-20-7-6-16-11-8(3-5-10(18)19)2-4-9(17-11)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)/b5-3+
InChIKeyJKVOSNQWNVVYBJ-HWKANZROSA-N
MW290.24 g/mol
LogP2.26
Rot. Bonds6

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

(E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68782815) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is (E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68782815
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name(E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCOCCNc1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-20-7-6-16-11-8(3-5-10(18)19)2-4-9(17-11)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)/b5-3+
InChIKeyJKVOSNQWNVVYBJ-HWKANZROSA-N
XLogP2.26
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68782815) is (E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is COCCNc1nc(C(F)(F)F)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JKVOSNQWNVVYBJ-HWKANZROSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-20-7-6-16-11-8(3-5-10(18)19)2-4-9(17-11)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)/b5-3+.
What are the key properties of (E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68782815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).