methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate

C9H9ClF2N2O2 — CID 134662437

IUPACmethyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(CN)nc1Cl
InChIInChI=1S/C9H9ClF2N2O2/c1-16-9(15)5-2-4(8(11)12)6(3-13)14-7(5)10/h2,8H,3,13H2,1H3
InChIKeyCXDOBHHDBNQCNW-UHFFFAOYSA-N
MW250.63 g/mol
LogP1.92
Rot. Bonds3

About methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate

methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134662437) has the molecular formula C9H9ClF2N2O2 and a molecular weight of 250.63 g/mol. Its IUPAC name is methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134662437
Molecular FormulaC9H9ClF2N2O2
Molecular Weight250.63 g/mol
Exact Mass250.03
IUPAC Namemethyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(CN)nc1Cl
InChIInChI=1S/C9H9ClF2N2O2/c1-16-9(15)5-2-4(8(11)12)6(3-13)14-7(5)10/h2,8H,3,13H2,1H3
InChIKeyCXDOBHHDBNQCNW-UHFFFAOYSA-N
XLogP1.92
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)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 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100237
methyl 2-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130074421
methyl 2-(aminomethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 133098700
methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134678273
ethyl 6-(aminomethyl)-5-(difluoromethyl)-2-methylpyridine-3-carboxylate
CID 133098479
methyl 6-(aminomethyl)-2-(difluoromethyl)-5-methylpyridine-3-carboxylate
CID 133098701
methyl 6-(aminomethyl)-3-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 133100734
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
methyl 4-(aminomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134673298
methyl 2-(aminomethyl)-6-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134685150
methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133107008
methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130070404

Frequently Asked Questions

What is the IUPAC name of methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate (CID 134662437) is methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)F)c(CN)nc1Cl.
What is the InChIKey of methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is CXDOBHHDBNQCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O2/c1-16-9(15)5-2-4(8(11)12)6(3-13)14-7(5)10/h2,8H,3,13H2,1H3.
What are the key properties of methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate?
methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 250.63 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134662437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).