(2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine

C13H15F3N2S — CID 169169287

IUPAC(2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine
SMILESC=C(/C(=C(\C)N)C1CCC1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H15F3N2S/c1-7(11(8(2)17)9-4-3-5-9)10-6-18-12(19-10)13(14,15)16/h6,9H,1,3-5,17H2,2H3/b11-8-
InChIKeyJALYLYPHPZBZRJ-FLIBITNWSA-N
MW288.34 g/mol
LogP4.21
Rot. Bonds3

About (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine

(2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine (PubChem CID 169169287) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine
PubChem CID169169287
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name(2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine
SMILESC=C(/C(=C(\C)N)C1CCC1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H15F3N2S/c1-7(11(8(2)17)9-4-3-5-9)10-6-18-12(19-10)13(14,15)16/h6,9H,1,3-5,17H2,2H3/b11-8-
InChIKeyJALYLYPHPZBZRJ-FLIBITNWSA-N
XLogP4.21
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine?
The IUPAC name of (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine (CID 169169287) is (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine.
What is the SMILES notation for (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine?
The canonical SMILES for (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine is C=C(/C(=C(\C)N)C1CCC1)c1cnc(C(F)(F)F)s1.
What is the InChIKey of (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine?
The InChIKey is JALYLYPHPZBZRJ-FLIBITNWSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-7(11(8(2)17)9-4-3-5-9)10-6-18-12(19-10)13(14,15)16/h6,9H,1,3-5,17H2,2H3/b11-8-.
What are the key properties of (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine?
(2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine has a molecular weight of 288.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-cyclobutyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]penta-2,4-dien-2-amine is sourced from PubChem (CID 169169287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).