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

C12H10ClF3N2O2 — CID 135521129

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(C=Nc1ncc(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
InChIKeyYQTSWXUFKCRILK-UHFFFAOYSA-N
MW306.67 g/mol
LogP3.88
Rot. Bonds3

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

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 135521129) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID135521129
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(C=Nc1ncc(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
InChIKeyYQTSWXUFKCRILK-UHFFFAOYSA-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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Related Compounds

3-Chloro-5-(trifluoromethyl)-2-pyridinamine
CID 607248
3-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]amino}methylene)pentane-2,4-dione
CID 135408420
2-{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetic acid
CID 1477081
N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)pivalamide
CID 885766
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropanamide
CID 2333297
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
CID 2782948
(E)-3-(5-Chloro-2-guanidino-pyridin-3-yl)-acrylic acid
CID 44298377
(E)-3-(5-Chloro-2-guanidino-pyridin-3-yl)-N-methyl-acrylamide
CID 44298389
2-{[(5-Chloropyridin-2-yl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135513619
3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one
CID 135716095
2-(5-Chloro-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
CID 162666005
5-Chloro-3-(trifluoromethyl)pyridin-2-amine
CID 18988859

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one (CID 135521129) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(C=Nc1ncc(C(F)(F)F)cc1Cl)=C(C)O.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is YQTSWXUFKCRILK-UHFFFAOYSA-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.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one?
3-[[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 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135521129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).