methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate

C9H9BrF2N2O2 — CID 134675414

IUPACmethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Br)c(CN)c1C(F)F
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)5-3-14-7(10)4(2-13)6(5)8(11)12/h3,8H,2,13H2,1H3
InChIKeyPEVOOQKWNMZJSS-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.03
Rot. Bonds3

About methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate

methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134675414) has the molecular formula C9H9BrF2N2O2 and a molecular weight of 295.08 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134675414
Molecular FormulaC9H9BrF2N2O2
Molecular Weight295.08 g/mol
Exact Mass293.98
IUPAC Namemethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Br)c(CN)c1C(F)F
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)5-3-14-7(10)4(2-13)6(5)8(11)12/h3,8H,2,13H2,1H3
InChIKeyPEVOOQKWNMZJSS-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

ethyl 6-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134667767
methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134675665
4-(aminomethyl)-6-bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 130070162
ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100682
[2-bromo-4-(difluoromethyl)-5-fluoro-3-pyridinyl]methanamine
CID 130109451
methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104277
methyl 5-amino-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 130102197
methyl 4-(aminomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134673298
methyl 2-(aminomethyl)-6-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134685150
methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134671855
methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134675412
ethyl 6-(aminomethyl)-5-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675420

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate (CID 134675414) is methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(Br)c(CN)c1C(F)F.
What is the InChIKey of methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is PEVOOQKWNMZJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2/c1-16-9(15)5-3-14-7(10)4(2-13)6(5)8(11)12/h3,8H,2,13H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate?
methyl 5-(aminomethyl)-6-bromo-4-(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 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134675414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).