methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate

C9H7ClF3NO4 — CID 134660430

IUPACmethyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CCl)c(O)c(OC(F)(F)F)n1
InChIInChI=1S/C9H7ClF3NO4/c1-17-8(16)5-2-4(3-10)6(15)7(14-5)18-9(11,12)13/h2,15H,3H2,1H3
InChIKeyMFGNGBCFXQPXRZ-UHFFFAOYSA-N
MW285.61 g/mol
LogP2.21
Rot. Bonds3

About methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate

methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134660430) has the molecular formula C9H7ClF3NO4 and a molecular weight of 285.61 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134660430
Molecular FormulaC9H7ClF3NO4
Molecular Weight285.61 g/mol
Exact Mass285.00
IUPAC Namemethyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CCl)c(O)c(OC(F)(F)F)n1
InChIInChI=1S/C9H7ClF3NO4/c1-17-8(16)5-2-4(3-10)6(15)7(14-5)18-9(11,12)13/h2,15H,3H2,1H3
InChIKeyMFGNGBCFXQPXRZ-UHFFFAOYSA-N
XLogP2.21
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.61
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate 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

methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665177
methyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668130
methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681784
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960
methyl 5-(chloromethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663471
methyl 5-(fluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669852
methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682597
methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668714
methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097018
methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134668049
methyl 4-(chloromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668325
methyl 3-fluoro-5-(fluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677279

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 134660430) is methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1cc(CCl)c(O)c(OC(F)(F)F)n1.
What is the InChIKey of methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is MFGNGBCFXQPXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4/c1-17-8(16)5-2-4(3-10)6(15)7(14-5)18-9(11,12)13/h2,15H,3H2,1H3.
What are the key properties of methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 285.61 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134660430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).