methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate

C9H6ClF4NO3 — CID 134659635

IUPACmethyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)ncc(F)c1CCl
InChIInChI=1S/C9H6ClF4NO3/c1-17-8(16)6-4(2-10)5(11)3-15-7(6)18-9(12,13)14/h3H,2H2,1H3
InChIKeyOHHWRZKAUDTXFT-UHFFFAOYSA-N
MW287.60 g/mol
LogP2.64
Rot. Bonds3

About methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate

methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134659635) has the molecular formula C9H6ClF4NO3 and a molecular weight of 287.60 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134659635
Molecular FormulaC9H6ClF4NO3
Molecular Weight287.60 g/mol
Exact Mass287.00
IUPAC Namemethyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)ncc(F)c1CCl
InChIInChI=1S/C9H6ClF4NO3/c1-17-8(16)6-4(2-10)5(11)3-15-7(6)18-9(12,13)14/h3H,2H2,1H3
InChIKeyOHHWRZKAUDTXFT-UHFFFAOYSA-N
XLogP2.64
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.60
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-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 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134668049
methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677546
methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668327
methyl 5-iodo-4-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660201
methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134673172
methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664737
methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134668053
2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682584
4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134669953
methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134669027
methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660298
methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133097092

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate (CID 134659635) is methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1c(OC(F)(F)F)ncc(F)c1CCl.
What is the InChIKey of methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is OHHWRZKAUDTXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF4NO3/c1-17-8(16)6-4(2-10)5(11)3-15-7(6)18-9(12,13)14/h3H,2H2,1H3.
What are the key properties of methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 287.60 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134659635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).