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

C11H8ClF3N2O2 — CID 135399182

IUPAC3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccc(Cl)cn1)=C(O)C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2/c1-6(18)8(10(19)11(13,14)15)5-17-9-3-2-7(12)4-16-9/h2-5,19H,1H3/b10-8?,17-5+
InChIKeyGBIATHWTODQEQP-LUTRBVFKSA-N
MW292.64 g/mol
LogP3.40
Rot. Bonds3

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

3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 135399182) has the molecular formula C11H8ClF3N2O2 and a molecular weight of 292.64 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
PubChem CID135399182
Molecular FormulaC11H8ClF3N2O2
Molecular Weight292.64 g/mol
Exact Mass292.02
IUPAC Name3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccc(Cl)cn1)=C(O)C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2/c1-6(18)8(10(19)11(13,14)15)5-17-9-3-2-7(12)4-16-9/h2-5,19H,1H3/b10-8?,17-5+
InChIKeyGBIATHWTODQEQP-LUTRBVFKSA-N
XLogP3.40
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 53.40
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'}

Analyze 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]amino}methylene)pentane-2,4-dione
CID 135408420
(Z)-3-(((5-chloropyridin-2-yl)amino)methylene)-6-methyl-2H-pyran-2,4(3H)-dione
CID 135488657
2-{[(5-Chloropyridin-2-yl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135513619
2-(5-Chloro-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
CID 162666005
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135521129
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-one
CID 2779004
2-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135539272
(2-Amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 91414866
2-(5-Chloro-pyridin-2-ylimino)-3,3,3-trifluoro-propionic acid methyl ester
CID 129319192
ethyl N-(5-chloro-2-pyridinyl)methanimidate
CID 14710198
(Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one
CID 2316127
3-Chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one
CID 5171581

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one (CID 135399182) is 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/c1ccc(Cl)cn1)=C(O)C(F)(F)F.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
The InChIKey is GBIATHWTODQEQP-LUTRBVFKSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2/c1-6(18)8(10(19)11(13,14)15)5-17-9-3-2-7(12)4-16-9/h2-5,19H,1H3/b10-8?,17-5+.
What are the key properties of 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one has a molecular weight of 292.64 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)iminomethyl]-5,5,5-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135399182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).