(E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal

C6H6F3NO — CID 167446778

IUPAC(E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal
SMILES[H]/N=C(C(\C=O)=C/C)/C(F)(F)F
InChIInChI=1S/C6H6F3NO/c1-2-4(3-11)5(10)6(7,8)9/h2-3,10H,1H3/b4-2-,10-5+
InChIKeyLGYORQWIUMHQLN-YICFLHHFSA-N
MW165.11 g/mol
LogP1.71
Rot. Bonds2

About (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal

(E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal (PubChem CID 167446778) has the molecular formula C6H6F3NO and a molecular weight of 165.11 g/mol. Its IUPAC name is (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal.

Molecular Properties

Compound Name(E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal
PubChem CID167446778
Molecular FormulaC6H6F3NO
Molecular Weight165.11 g/mol
Exact Mass165.04
IUPAC Name(E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal
SMILES[H]/N=C(C(\C=O)=C/C)/C(F)(F)F
InChIInChI=1S/C6H6F3NO/c1-2-4(3-11)5(10)6(7,8)9/h2-3,10H,1H3/b4-2-,10-5+
InChIKeyLGYORQWIUMHQLN-YICFLHHFSA-N
XLogP1.71
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(Z)-2-formylpent-2-enimidoyl fluoride
CID 91568198
ethane;(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal
CID 144572207
(2E)-2-ethylidene-4,4-difluoro-3-iminopentanal
CID 172270971
(E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enal
CID 144210147
(E)-2-[(E)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]but-2-enal
CID 144572208
(2E,4E)-2-ethanimidoyl-4-fluorohexa-2,4-dienal
CID 168203233
(E)-2-ethanimidoylbut-2-enal
CID 91129706
(E)-2-ethanimidoyl-4-iminopent-2-enal
CID 142310890

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal?
The IUPAC name of (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal (CID 167446778) is (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal.
What is the SMILES notation for (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal?
The canonical SMILES for (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal is [H]/N=C(C(\C=O)=C/C)/C(F)(F)F.
What is the InChIKey of (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal?
The InChIKey is LGYORQWIUMHQLN-YICFLHHFSA-N. The full InChI is InChI=1S/C6H6F3NO/c1-2-4(3-11)5(10)6(7,8)9/h2-3,10H,1H3/b4-2-,10-5+.
What are the key properties of (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal?
(E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal has a molecular weight of 165.11 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enal is sourced from PubChem (CID 167446778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).