2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane

C19H30F3N3O — CID 169205353

IUPAC2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane
SMILESC=C(Nc1ccc(C(F)(F)F)cc1)/C(=N/C=C\C)OCCN.CC.CC
InChIInChI=1S/C15H18F3N3O.2C2H6/c1-3-9-20-14(22-10-8-19)11(2)21-13-6-4-12(5-7-13)15(16,17)18;2*1-2/h3-7,9,21H,2,8,10,19H2,1H3;2*1-2H3/b9-3-,20-14-;;
InChIKeyKRQAZBYLDYRAGI-VNHXRJDCSA-N
MW373.46 g/mol
LogP5.59
Rot. Bonds6

About 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane

2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane (PubChem CID 169205353) has the molecular formula C19H30F3N3O and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane.

Molecular Properties

Compound Name2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane
PubChem CID169205353
Molecular FormulaC19H30F3N3O
Molecular Weight373.46 g/mol
Exact Mass373.23
IUPAC Name2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane
SMILESC=C(Nc1ccc(C(F)(F)F)cc1)/C(=N/C=C\C)OCCN.CC.CC
InChIInChI=1S/C15H18F3N3O.2C2H6/c1-3-9-20-14(22-10-8-19)11(2)21-13-6-4-12(5-7-13)15(16,17)18;2*1-2/h3-7,9,21H,2,8,10,19H2,1H3;2*1-2H3/b9-3-,20-14-;;
InChIKeyKRQAZBYLDYRAGI-VNHXRJDCSA-N
XLogP5.59
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane?
The IUPAC name of 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane (CID 169205353) is 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane.
What is the SMILES notation for 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane?
The canonical SMILES for 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane is C=C(Nc1ccc(C(F)(F)F)cc1)/C(=N/C=C\C)OCCN.CC.CC.
What is the InChIKey of 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane?
The InChIKey is KRQAZBYLDYRAGI-VNHXRJDCSA-N. The full InChI is InChI=1S/C15H18F3N3O.2C2H6/c1-3-9-20-14(22-10-8-19)11(2)21-13-6-4-12(5-7-13)15(16,17)18;2*1-2/h3-7,9,21H,2,8,10,19H2,1H3;2*1-2H3/b9-3-,20-14-;;.
What are the key properties of 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane?
2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane has a molecular weight of 373.46 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]prop-2-enimidate;ethane is sourced from PubChem (CID 169205353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).