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

C10H6ClF6NO3 — CID 134668049

IUPACmethyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(CCl)cnc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H6ClF6NO3/c1-20-8(19)5-4(2-11)3-18-7(21-10(15,16)17)6(5)9(12,13)14/h3H,2H2,1H3
InChIKeySITJMOBPWMQOMR-UHFFFAOYSA-N
MW337.60 g/mol
LogP3.52
Rot. Bonds3

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

methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 134668049) has the molecular formula C10H6ClF6NO3 and a molecular weight of 337.60 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID134668049
Molecular FormulaC10H6ClF6NO3
Molecular Weight337.60 g/mol
Exact Mass336.99
IUPAC Namemethyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(CCl)cnc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H6ClF6NO3/c1-20-8(19)5-4(2-11)3-18-7(21-10(15,16)17)6(5)9(12,13)14/h3H,2H2,1H3
InChIKeySITJMOBPWMQOMR-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)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-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-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134669027
methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134673172
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659635
[5-(chloromethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]methanol
CID 134671793
methyl 2-[3-(chloromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134668053
4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134682429
methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677546
methyl 5-iodo-4-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660201
methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681784
methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660430
2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682584

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate (CID 134668049) is methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate is COC(=O)c1c(CCl)cnc(OC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is SITJMOBPWMQOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF6NO3/c1-20-8(19)5-4(2-11)3-18-7(21-10(15,16)17)6(5)9(12,13)14/h3H,2H2,1H3.
What are the key properties of methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate?
methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-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)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134668049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).