1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine

C11H13F3N2 — CID 89059206

IUPAC1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine
SMILESCCC/C(=N\NC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H13F3N2/c1-2-6-10(15-16-11(12,13)14)9-7-4-3-5-8-9/h3-5,7-8,16H,2,6H2,1H3/b15-10+
InChIKeyNZBIDIZLQWXHRL-XNTDXEJSSA-N
MW230.23 g/mol
LogP3.30
Rot. Bonds4

About 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine

1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine (PubChem CID 89059206) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine
PubChem CID89059206
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine
SMILESCCC/C(=N\NC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H13F3N2/c1-2-6-10(15-16-11(12,13)14)9-7-4-3-5-8-9/h3-5,7-8,16H,2,6H2,1H3/b15-10+
InChIKeyNZBIDIZLQWXHRL-XNTDXEJSSA-N
XLogP3.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine?
The IUPAC name of 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine (CID 89059206) is 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine.
What is the SMILES notation for 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine?
The canonical SMILES for 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine is CCC/C(=N\NC(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine?
The InChIKey is NZBIDIZLQWXHRL-XNTDXEJSSA-N. The full InChI is InChI=1S/C11H13F3N2/c1-2-6-10(15-16-11(12,13)14)9-7-4-3-5-8-9/h3-5,7-8,16H,2,6H2,1H3/b15-10+.
What are the key properties of 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine?
1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine has a molecular weight of 230.23 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(E)-1-phenylbutylideneamino]methanamine is sourced from PubChem (CID 89059206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).