(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal

C7H8F3NO2 — CID 144572208

IUPAC(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal
SMILESC/C=C(C=O)\C(=N/OC)C(F)(F)F
InChIInChI=1S/C7H8F3NO2/c1-3-5(4-12)6(11-13-2)7(8,9)10/h3-4H,1-2H3/b5-3-,11-6+
InChIKeyZUSQSNGEUJOIPP-GGKXIICKSA-N
MW195.14 g/mol
LogP1.70
Rot. Bonds3

About (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal

(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal (PubChem CID 144572208) has the molecular formula C7H8F3NO2 and a molecular weight of 195.14 g/mol. Its IUPAC name is (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal.

Molecular Properties

Compound Name(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal
PubChem CID144572208
Molecular FormulaC7H8F3NO2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Name(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal
SMILESC/C=C(C=O)\C(=N/OC)C(F)(F)F
InChIInChI=1S/C7H8F3NO2/c1-3-5(4-12)6(11-13-2)7(8,9)10/h3-4H,1-2H3/b5-3-,11-6+
InChIKeyZUSQSNGEUJOIPP-GGKXIICKSA-N
XLogP1.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 51.70
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal?
The IUPAC name of (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal (CID 144572208) is (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal.
What is the SMILES notation for (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal?
The canonical SMILES for (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal is C/C=C(C=O)\C(=N/OC)C(F)(F)F.
What is the InChIKey of (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal?
The InChIKey is ZUSQSNGEUJOIPP-GGKXIICKSA-N. The full InChI is InChI=1S/C7H8F3NO2/c1-3-5(4-12)6(11-13-2)7(8,9)10/h3-4H,1-2H3/b5-3-,11-6+.
What are the key properties of (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal?
(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal has a molecular weight of 195.14 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal is sourced from PubChem (CID 144572208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).