benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate

C16H13F4NO3 — CID 178173657

IUPACbenzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1c(C(=O)OCc2ccccc2)c(C)nc(F)c1C(F)(F)F
InChIInChI=1S/C16H13F4NO3/c1-9-11(15(22)24-8-10-6-4-3-5-7-10)13(23-2)12(14(17)21-9)16(18,19)20/h3-7H,8H2,1-2H3
InChIKeyROIGTLPCMVQKNQ-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.91
Rot. Bonds4

About benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate

benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 178173657) has the molecular formula C16H13F4NO3 and a molecular weight of 343.28 g/mol. Its IUPAC name is benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID178173657
Molecular FormulaC16H13F4NO3
Molecular Weight343.28 g/mol
Exact Mass343.08
IUPAC Namebenzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1c(C(=O)OCc2ccccc2)c(C)nc(F)c1C(F)(F)F
InChIInChI=1S/C16H13F4NO3/c1-9-11(15(22)24-8-10-6-4-3-5-7-10)13(23-2)12(14(17)21-9)16(18,19)20/h3-7H,8H2,1-2H3
InChIKeyROIGTLPCMVQKNQ-UHFFFAOYSA-N
XLogP3.91
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl 6-fluoro-4-methoxy-2-methyl-5-(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

tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930138
benzyl 3,5-dichloro-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridine-8-carboxylate
CID 146234930
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
benzyl 2,6-difluoropyridine-3-carboxylate
CID 20501992
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate
CID 158703546
benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
CID 146489593

Frequently Asked Questions

What is the IUPAC name of benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate (CID 178173657) is benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate is COc1c(C(=O)OCc2ccccc2)c(C)nc(F)c1C(F)(F)F.
What is the InChIKey of benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ROIGTLPCMVQKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO3/c1-9-11(15(22)24-8-10-6-4-3-5-7-10)13(23-2)12(14(17)21-9)16(18,19)20/h3-7H,8H2,1-2H3.
What are the key properties of benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate?
benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 343.28 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 178173657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).