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

C9H14F3NO2 — CID 144572207

IUPACethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal
SMILESC/C=C(C=O)\C(=N/OC)C(F)(F)F.CC
InChIInChI=1S/C7H8F3NO2.C2H6/c1-3-5(4-12)6(11-13-2)7(8,9)10;1-2/h3-4H,1-2H3;1-2H3/b5-3-,11-6+;
InChIKeyUKRUWESUWLWCPA-GHFGPCLASA-N
MW225.21 g/mol
LogP2.72
Rot. Bonds3

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

ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal (PubChem CID 144572207) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal.

Molecular Properties

Compound Nameethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal
PubChem CID144572207
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal
SMILESC/C=C(C=O)\C(=N/OC)C(F)(F)F.CC
InChIInChI=1S/C7H8F3NO2.C2H6/c1-3-5(4-12)6(11-13-2)7(8,9)10;1-2/h3-4H,1-2H3;1-2H3/b5-3-,11-6+;
InChIKeyUKRUWESUWLWCPA-GHFGPCLASA-N
XLogP2.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.72
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 ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal?
The IUPAC name of ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal (CID 144572207) is ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal.
What is the SMILES notation for ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal?
The canonical SMILES for ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal is C/C=C(C=O)\C(=N/OC)C(F)(F)F.CC.
What is the InChIKey of ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal?
The InChIKey is UKRUWESUWLWCPA-GHFGPCLASA-N. The full InChI is InChI=1S/C7H8F3NO2.C2H6/c1-3-5(4-12)6(11-13-2)7(8,9)10;1-2/h3-4H,1-2H3;1-2H3/b5-3-,11-6+;.
What are the key properties of ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal?
ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal has a molecular weight of 225.21 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal is sourced from PubChem (CID 144572207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).