(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide

C10H13F3N2O — CID 121464234

IUPAC(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide
SMILESC=C/C=C(\N)CNC(=O)/C=C(\C)C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-3-4-8(14)6-15-9(16)5-7(2)10(11,12)13/h3-5H,1,6,14H2,2H3,(H,15,16)/b7-5+,8-4-
InChIKeyQCGLQMWGHXGHIR-KXSFUDOZSA-N
MW234.22 g/mol
LogP1.64
Rot. Bonds4

About (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide

(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide (PubChem CID 121464234) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide
PubChem CID121464234
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide
SMILESC=C/C=C(\N)CNC(=O)/C=C(\C)C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-3-4-8(14)6-15-9(16)5-7(2)10(11,12)13/h3-5H,1,6,14H2,2H3,(H,15,16)/b7-5+,8-4-
InChIKeyQCGLQMWGHXGHIR-KXSFUDOZSA-N
XLogP1.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
The IUPAC name of (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide (CID 121464234) is (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
The canonical SMILES for (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide is C=C/C=C(\N)CNC(=O)/C=C(\C)C(F)(F)F.
What is the InChIKey of (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
The InChIKey is QCGLQMWGHXGHIR-KXSFUDOZSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-3-4-8(14)6-15-9(16)5-7(2)10(11,12)13/h3-5H,1,6,14H2,2H3,(H,15,16)/b7-5+,8-4-.
What are the key properties of (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide has a molecular weight of 234.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide is sourced from PubChem (CID 121464234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).