N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide

C8H11F4N3 — CID 144676313

IUPACN-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide
SMILESN/C=C/C(=C\N/C=N/CC(F)(F)F)CF
InChIInChI=1S/C8H11F4N3/c9-3-7(1-2-13)4-14-6-15-5-8(10,11)12/h1-2,4,6H,3,5,13H2,(H,14,15)/b2-1+,7-4+
InChIKeyPHXMZWWUHFKSKB-SLWFWGMUSA-N
MW225.19 g/mol
LogP1.49
Rot. Bonds5

About N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide

N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide (PubChem CID 144676313) has the molecular formula C8H11F4N3 and a molecular weight of 225.19 g/mol. Its IUPAC name is N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide.

Molecular Properties

Compound NameN-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide
PubChem CID144676313
Molecular FormulaC8H11F4N3
Molecular Weight225.19 g/mol
Exact Mass225.09
IUPAC NameN-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide
SMILESN/C=C/C(=C\N/C=N/CC(F)(F)F)CF
InChIInChI=1S/C8H11F4N3/c9-3-7(1-2-13)4-14-6-15-5-8(10,11)12/h1-2,4,6H,3,5,13H2,(H,14,15)/b2-1+,7-4+
InChIKeyPHXMZWWUHFKSKB-SLWFWGMUSA-N
XLogP1.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N-[(1Z,3E)-5-fluoro-3-methylpenta-1,3-dienyl]methanimidamide
CID 142309219
N-[(E)-but-1-enyl]-N'-[(E)-4,4-difluoropent-1-enyl]methanimidamide
CID 144415186
ethane;5-methyl-1H-1,3-diazepine
CID 144354962

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide?
The IUPAC name of N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide (CID 144676313) is N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide.
What is the SMILES notation for N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide?
The canonical SMILES for N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide is N/C=C/C(=C\N/C=N/CC(F)(F)F)CF.
What is the InChIKey of N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide?
The InChIKey is PHXMZWWUHFKSKB-SLWFWGMUSA-N. The full InChI is InChI=1S/C8H11F4N3/c9-3-7(1-2-13)4-14-6-15-5-8(10,11)12/h1-2,4,6H,3,5,13H2,(H,14,15)/b2-1+,7-4+.
What are the key properties of N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide?
N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide has a molecular weight of 225.19 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-amino-2-(fluoromethyl)buta-1,3-dienyl]-N'-(2,2,2-trifluoroethyl)methanimidamide is sourced from PubChem (CID 144676313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).