N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide

C8H12F3N3O — CID 144928611

IUPACN-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide
SMILESN/C=C\C=C(/N)NC(=O)CCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c9-8(10,11)4-3-7(15)14-6(13)2-1-5-12/h1-2,5H,3-4,12-13H2,(H,14,15)/b5-1-,6-2+
InChIKeyCPDNBUARIITBHJ-SOSXVSKCSA-N
MW223.20 g/mol
LogP0.72
Rot. Bonds4

About N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide

N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide (PubChem CID 144928611) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide
PubChem CID144928611
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC NameN-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide
SMILESN/C=C\C=C(/N)NC(=O)CCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c9-8(10,11)4-3-7(15)14-6(13)2-1-5-12/h1-2,5H,3-4,12-13H2,(H,14,15)/b5-1-,6-2+
InChIKeyCPDNBUARIITBHJ-SOSXVSKCSA-N
XLogP0.72
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.72
H-Bond Donors ≤ 53
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 N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide (CID 144928611) is N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide is N/C=C\C=C(/N)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide?
The InChIKey is CPDNBUARIITBHJ-SOSXVSKCSA-N. The full InChI is InChI=1S/C8H12F3N3O/c9-8(10,11)4-3-7(15)14-6(13)2-1-5-12/h1-2,5H,3-4,12-13H2,(H,14,15)/b5-1-,6-2+.
What are the key properties of N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide?
N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide has a molecular weight of 223.20 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 144928611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).