N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine

C7H11F3N2 — CID 89011586

IUPACN-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine
SMILESC=C/C(=N\N(C)CC)C(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-4-6(7(8,9)10)11-12(3)5-2/h4H,1,5H2,2-3H3/b11-6+
InChIKeyAMDYHXLQOKUGOL-IZZDOVSWSA-N
MW180.17 g/mol
LogP2.04
Rot. Bonds3

About N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine

N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine (PubChem CID 89011586) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine.

Molecular Properties

Compound NameN-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine
PubChem CID89011586
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC NameN-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine
SMILESC=C/C(=N\N(C)CC)C(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-4-6(7(8,9)10)11-12(3)5-2/h4H,1,5H2,2-3H3/b11-6+
InChIKeyAMDYHXLQOKUGOL-IZZDOVSWSA-N
XLogP2.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine?
The IUPAC name of N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine (CID 89011586) is N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine.
What is the SMILES notation for N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine?
The canonical SMILES for N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine is C=C/C(=N\N(C)CC)C(F)(F)F.
What is the InChIKey of N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine?
The InChIKey is AMDYHXLQOKUGOL-IZZDOVSWSA-N. The full InChI is InChI=1S/C7H11F3N2/c1-4-6(7(8,9)10)11-12(3)5-2/h4H,1,5H2,2-3H3/b11-6+.
What are the key properties of N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine?
N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine has a molecular weight of 180.17 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]ethanamine is sourced from PubChem (CID 89011586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).