2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile

C13H17F3N2 — CID 142463400

IUPAC2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile
SMILESC=C/C=C(\C=C)CNC(C#N)CC(C)C(F)(F)F
InChIInChI=1S/C13H17F3N2/c1-4-6-11(5-2)9-18-12(8-17)7-10(3)13(14,15)16/h4-6,10,12,18H,1-2,7,9H2,3H3/b11-6+
InChIKeyDZZDHWMQNHDKQA-IZZDOVSWSA-N
MW258.29 g/mol
LogP3.36
Rot. Bonds7

About 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile

2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile (PubChem CID 142463400) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile.

Molecular Properties

Compound Name2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile
PubChem CID142463400
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile
SMILESC=C/C=C(\C=C)CNC(C#N)CC(C)C(F)(F)F
InChIInChI=1S/C13H17F3N2/c1-4-6-11(5-2)9-18-12(8-17)7-10(3)13(14,15)16/h4-6,10,12,18H,1-2,7,9H2,3H3/b11-6+
InChIKeyDZZDHWMQNHDKQA-IZZDOVSWSA-N
XLogP3.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile?
The IUPAC name of 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile (CID 142463400) is 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile.
What is the SMILES notation for 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile?
The canonical SMILES for 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile is C=C/C=C(\C=C)CNC(C#N)CC(C)C(F)(F)F.
What is the InChIKey of 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile?
The InChIKey is DZZDHWMQNHDKQA-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-4-6-11(5-2)9-18-12(8-17)7-10(3)13(14,15)16/h4-6,10,12,18H,1-2,7,9H2,3H3/b11-6+.
What are the key properties of 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile?
2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile has a molecular weight of 258.29 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5,5-trifluoro-4-methylpentanenitrile is sourced from PubChem (CID 142463400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).