(E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine

C12H15F3N2 — CID 145498037

IUPAC(E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine
SMILESC/C=C(\CNCc1cccnc1C)C(F)(F)F
InChIInChI=1S/C12H15F3N2/c1-3-11(12(13,14)15)8-16-7-10-5-4-6-17-9(10)2/h3-6,16H,7-8H2,1-2H3/b11-3+
InChIKeyZEAFYFXRKQPUAU-QDEBKDIKSA-N
MW244.26 g/mol
LogP2.99
Rot. Bonds4

About (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine

(E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine (PubChem CID 145498037) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine
PubChem CID145498037
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name(E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine
SMILESC/C=C(\CNCc1cccnc1C)C(F)(F)F
InChIInChI=1S/C12H15F3N2/c1-3-11(12(13,14)15)8-16-7-10-5-4-6-17-9(10)2/h3-6,16H,7-8H2,1-2H3/b11-3+
InChIKeyZEAFYFXRKQPUAU-QDEBKDIKSA-N
XLogP2.99
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Nicotine
CID 89594
Ethionamide
CID 2761171
Anabasine
CID 205586
Nornicotine
CID 91462
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
Prothionamide
CID 666418
3-(Pyrrolidin-2-yl)pyridine
CID 412
(+-)-Anabasine
CID 2181
Myosmine
CID 442649
Betahistine
CID 2366
2-Pyridineethanamine
CID 75919
5-Ethyl-2-methylpyridine
CID 7728

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine?
The IUPAC name of (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine (CID 145498037) is (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine is C/C=C(\CNCc1cccnc1C)C(F)(F)F.
What is the InChIKey of (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine?
The InChIKey is ZEAFYFXRKQPUAU-QDEBKDIKSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-3-11(12(13,14)15)8-16-7-10-5-4-6-17-9(10)2/h3-6,16H,7-8H2,1-2H3/b11-3+.
What are the key properties of (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine?
(E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine has a molecular weight of 244.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)but-2-en-1-amine is sourced from PubChem (CID 145498037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).