(3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine

C13H19F3N2 — CID 142012643

IUPAC(3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine
SMILESC=C(NC)C(/C=N/C=C(C)CC)=C(/C)C(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-6-9(2)7-18-8-12(11(4)17-5)10(3)13(14,15)16/h7-8,17H,4,6H2,1-3,5H3/b9-7?,12-10-,18-8+
InChIKeyKRGSJUIUZTZTFS-KFBLLLFRSA-N
MW260.30 g/mol
LogP3.98
Rot. Bonds5

About (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine

(3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine (PubChem CID 142012643) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine
PubChem CID142012643
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name(3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine
SMILESC=C(NC)C(/C=N/C=C(C)CC)=C(/C)C(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-6-9(2)7-18-8-12(11(4)17-5)10(3)13(14,15)16/h7-8,17H,4,6H2,1-3,5H3/b9-7?,12-10-,18-8+
InChIKeyKRGSJUIUZTZTFS-KFBLLLFRSA-N
XLogP3.98
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine?
The IUPAC name of (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine (CID 142012643) is (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine?
The canonical SMILES for (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine is C=C(NC)C(/C=N/C=C(C)CC)=C(/C)C(F)(F)F.
What is the InChIKey of (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine?
The InChIKey is KRGSJUIUZTZTFS-KFBLLLFRSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-6-9(2)7-18-8-12(11(4)17-5)10(3)13(14,15)16/h7-8,17H,4,6H2,1-3,5H3/b9-7?,12-10-,18-8+.
What are the key properties of (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine?
(3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine has a molecular weight of 260.30 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,5,5-trifluoro-N,4-dimethyl-3-(2-methylbut-1-enyliminomethyl)penta-1,3-dien-2-amine is sourced from PubChem (CID 142012643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).