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

C11H11F3N2O2 — CID 68780611

IUPAC2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCNC(=Cc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C11H11F3N2O2/c1-2-15-8(10(17)18)5-7-3-4-9(16-6-7)11(12,13)14/h3-6,15H,2H2,1H3,(H,17,18)
InChIKeyLTRPHJZHTVGWIT-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.14
Rot. Bonds4

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

2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68780611) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68780611
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCNC(=Cc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C11H11F3N2O2/c1-2-15-8(10(17)18)5-7-3-4-9(16-6-7)11(12,13)14/h3-6,15H,2H2,1H3,(H,17,18)
InChIKeyLTRPHJZHTVGWIT-UHFFFAOYSA-N
XLogP2.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.14
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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Related Compounds

3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one
CID 67393365
2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid
CID 120533315
N-[(2R)-2-(ethylamino)propyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 120654191
tert-butyl N-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169467876
2-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 62676946
acetic acid;6-(trifluoromethyl)pyridin-3-ol
CID 162333498
N-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
CID 169473945
(2S)-2-hydroxy-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 107833571
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid
CID 73446737

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68780611) is 2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is CCNC(=Cc1ccc(C(F)(F)F)nc1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LTRPHJZHTVGWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-2-15-8(10(17)18)5-7-3-4-9(16-6-7)11(12,13)14/h3-6,15H,2H2,1H3,(H,17,18).
What are the key properties of 2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 260.21 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68780611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).