2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione

C13H9ClF3NO3 — CID 58924999

IUPAC2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C13H9ClF3NO3/c14-12-6(13(15,16)17)4-5-7(18-12)11(21)10-8(19)2-1-3-9(10)20/h4-5,21H,1-3H2
InChIKeyYLRLZXNJLVGPRU-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.35
Rot. Bonds1

About 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione

2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione (PubChem CID 58924999) has the molecular formula C13H9ClF3NO3 and a molecular weight of 319.67 g/mol. Its IUPAC name is 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione
PubChem CID58924999
Molecular FormulaC13H9ClF3NO3
Molecular Weight319.67 g/mol
Exact Mass319.02
IUPAC Name2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C13H9ClF3NO3/c14-12-6(13(15,16)17)4-5-7(18-12)11(21)10-8(19)2-1-3-9(10)20/h4-5,21H,1-3H2
InChIKeyYLRLZXNJLVGPRU-UHFFFAOYSA-N
XLogP3.35
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione (CID 58924999) is 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione is O=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione?
The InChIKey is YLRLZXNJLVGPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO3/c14-12-6(13(15,16)17)4-5-7(18-12)11(21)10-8(19)2-1-3-9(10)20/h4-5,21H,1-3H2.
What are the key properties of 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione?
2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione has a molecular weight of 319.67 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 58924999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).