(E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal

C6H7F3N2O — CID 168930680

IUPAC(E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal
SMILESN/C=C(C=O)\C=N\CC(F)(F)F
InChIInChI=1S/C6H7F3N2O/c7-6(8,9)4-11-2-5(1-10)3-12/h1-3H,4,10H2/b5-1+,11-2+
InChIKeyUPZLBJVAXHKMIN-JJDPJMAVSA-N
MW180.13 g/mol
LogP0.66
Rot. Bonds3

About (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal

(E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal (PubChem CID 168930680) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal
PubChem CID168930680
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name(E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal
SMILESN/C=C(C=O)\C=N\CC(F)(F)F
InChIInChI=1S/C6H7F3N2O/c7-6(8,9)4-11-2-5(1-10)3-12/h1-3H,4,10H2/b5-1+,11-2+
InChIKeyUPZLBJVAXHKMIN-JJDPJMAVSA-N
XLogP0.66
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal?
The IUPAC name of (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal (CID 168930680) is (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal.
What is the SMILES notation for (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal?
The canonical SMILES for (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal is N/C=C(C=O)\C=N\CC(F)(F)F.
What is the InChIKey of (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal?
The InChIKey is UPZLBJVAXHKMIN-JJDPJMAVSA-N. The full InChI is InChI=1S/C6H7F3N2O/c7-6(8,9)4-11-2-5(1-10)3-12/h1-3H,4,10H2/b5-1+,11-2+.
What are the key properties of (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal?
(E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal has a molecular weight of 180.13 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal is sourced from PubChem (CID 168930680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).