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

C10H6ClF6NO3 — CID 134669027

IUPACmethyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)ncc(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H6ClF6NO3/c1-20-8(19)5-6(21-10(15,16)17)4(2-11)3-18-7(5)9(12,13)14/h3H,2H2,1H3
InChIKeyOTSIGDREARHLCZ-UHFFFAOYSA-N
MW337.60 g/mol
LogP3.52
Rot. Bonds3

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

methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 134669027) has the molecular formula C10H6ClF6NO3 and a molecular weight of 337.60 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID134669027
Molecular FormulaC10H6ClF6NO3
Molecular Weight337.60 g/mol
Exact Mass336.99
IUPAC Namemethyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)ncc(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H6ClF6NO3/c1-20-8(19)5-6(21-10(15,16)17)4(2-11)3-18-7(5)9(12,13)14/h3H,2H2,1H3
InChIKeyOTSIGDREARHLCZ-UHFFFAOYSA-N
XLogP3.52
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)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-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668327
methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680560
methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134668049
methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660298
methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 5-methoxy-4-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668443
5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134682439
methyl 6-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134673063
5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134666145
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659635
5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134671813
methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 133087799

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 134669027) is methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)ncc(CCl)c1OC(F)(F)F.
What is the InChIKey of methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is OTSIGDREARHLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF6NO3/c1-20-8(19)5-6(21-10(15,16)17)4(2-11)3-18-7(5)9(12,13)14/h3H,2H2,1H3.
What are the key properties of methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 337.60 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134669027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).