(E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one

C12H10ClF3N2O2 — CID 135408420

IUPAC(E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ncc(C(F)(F)F)cc1Cl)=C(\C)O
InChIInChI=1S/C12H10ClF3N2O2/c1-6(19)9(7(2)20)5-18-11-10(13)3-8(4-17-11)12(14,15)16/h3-5,19H,1-2H3/b9-6+,18-5+
InChIKeyYQTSWXUFKCRILK-LQVIHDOBSA-N
MW306.67 g/mol
LogP3.88
Rot. Bonds3

About (E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one

(E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 135408420) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is (E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID135408420
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name(E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ncc(C(F)(F)F)cc1Cl)=C(\C)O
InChIInChI=1S/C12H10ClF3N2O2/c1-6(19)9(7(2)20)5-18-11-10(13)3-8(4-17-11)12(14,15)16/h3-5,19H,1-2H3/b9-6+,18-5+
InChIKeyYQTSWXUFKCRILK-LQVIHDOBSA-N
XLogP3.88
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one (CID 135408420) is (E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/c1ncc(C(F)(F)F)cc1Cl)=C(\C)O.
What is the InChIKey of (E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is YQTSWXUFKCRILK-LQVIHDOBSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2/c1-6(19)9(7(2)20)5-18-11-10(13)3-8(4-17-11)12(14,15)16/h3-5,19H,1-2H3/b9-6+,18-5+.
What are the key properties of (E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one?
(E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 306.67 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135408420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).