(E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C13H15F3N2O2 — CID 68785746

IUPAC(E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCCN(C)c1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H15F3N2O2/c1-3-8-18(2)12-9(5-7-11(19)20)4-6-10(17-12)13(14,15)16/h4-7H,3,8H2,1-2H3,(H,19,20)/b7-5+
InChIKeyHUKMDEJMCSIGPU-FNORWQNLSA-N
MW288.27 g/mol
LogP3.04
Rot. Bonds5

About (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68785746) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68785746
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name(E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCCN(C)c1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H15F3N2O2/c1-3-8-18(2)12-9(5-7-11(19)20)4-6-10(17-12)13(14,15)16/h4-7H,3,8H2,1-2H3,(H,19,20)/b7-5+
InChIKeyHUKMDEJMCSIGPU-FNORWQNLSA-N
XLogP3.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604
(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68787164
(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247
(E)-3-[2-(3-methoxypropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784306
(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
CID 133095214
2-[cyclopropyl(propyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877297
3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784879
3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68782881
2-[methyl(3,3,3-trifluoropropyl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875830
4-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]-methylamino]butanoic acid
CID 79874313
3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68786202

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68785746) is (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is CCCN(C)c1nc(C(F)(F)F)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HUKMDEJMCSIGPU-FNORWQNLSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-3-8-18(2)12-9(5-7-11(19)20)4-6-10(17-12)13(14,15)16/h4-7H,3,8H2,1-2H3,(H,19,20)/b7-5+.
What are the key properties of (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 288.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68785746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).