methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate

C9H9BrF2N2O2 — CID 134675417

IUPACmethyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(CN)cc(Br)nc1C(F)F
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)6-4(3-13)2-5(10)14-7(6)8(11)12/h2,8H,3,13H2,1H3
InChIKeyACLFBHGJJCHHCX-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.03
Rot. Bonds3

About methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate

methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134675417) has the molecular formula C9H9BrF2N2O2 and a molecular weight of 295.08 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134675417
Molecular FormulaC9H9BrF2N2O2
Molecular Weight295.08 g/mol
Exact Mass293.98
IUPAC Namemethyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(CN)cc(Br)nc1C(F)F
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)6-4(3-13)2-5(10)14-7(6)8(11)12/h2,8H,3,13H2,1H3
InChIKeyACLFBHGJJCHHCX-UHFFFAOYSA-N
XLogP2.03
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-amino-4-(aminomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 134671535
methyl 4-(aminomethyl)-6-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 133107066
methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134673656
methyl 4-bromo-2-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130069477
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
methyl 6-chloro-2-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130073398
methyl 2-(aminomethyl)-6-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134685150
methyl 4-(aminomethyl)-6-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 133085156
methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 133100242
methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate
CID 134664214
ethyl 4-bromo-2-(difluoromethyl)-6-methoxypyridine-3-carboxylate
CID 134675839
methyl 2-(difluoromethyl)-6-iodo-4-methylpyridine-3-carboxylate
CID 130086278

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate (CID 134675417) is methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(CN)cc(Br)nc1C(F)F.
What is the InChIKey of methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is ACLFBHGJJCHHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2/c1-16-9(15)6-4(3-13)2-5(10)14-7(6)8(11)12/h2,8H,3,13H2,1H3.
What are the key properties of methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate?
methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 295.08 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134675417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).