benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate

C14H10ClF2NO2 — CID 146489593

IUPACbenzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
SMILESCc1c(F)c(F)nc(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C14H10ClF2NO2/c1-8-10(15)12(18-13(17)11(8)16)14(19)20-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyMDDCOZYVOBBBPR-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.68
Rot. Bonds3

About benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate

benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate (PubChem CID 146489593) has the molecular formula C14H10ClF2NO2 and a molecular weight of 297.69 g/mol. Its IUPAC name is benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
PubChem CID146489593
Molecular FormulaC14H10ClF2NO2
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Namebenzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
SMILESCc1c(F)c(F)nc(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C14H10ClF2NO2/c1-8-10(15)12(18-13(17)11(8)16)14(19)20-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyMDDCOZYVOBBBPR-UHFFFAOYSA-N
XLogP3.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-amino-3-chloro-5-fluoro-6-(4-methylphenyl)pyridine-2-carboxylate
CID 123351569
benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
CID 57412075
benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 118940019
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
benzyl 3,5-dichloro-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridine-8-carboxylate
CID 146234930
benzyl 2,6-difluoropyridine-3-carboxylate
CID 20501992
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 139043468
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 2,3-difluorobenzoate
CID 62867579

Frequently Asked Questions

What is the IUPAC name of benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate?
The IUPAC name of benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate (CID 146489593) is benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate.
What is the SMILES notation for benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate?
The canonical SMILES for benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate is Cc1c(F)c(F)nc(C(=O)OCc2ccccc2)c1Cl.
What is the InChIKey of benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate?
The InChIKey is MDDCOZYVOBBBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2/c1-8-10(15)12(18-13(17)11(8)16)14(19)20-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate?
benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate has a molecular weight of 297.69 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate is sourced from PubChem (CID 146489593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).