methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate

C9H9BrF2N2O2 — CID 134675412

IUPACmethyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(Br)cnc(CN)c1C(F)F
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)6-4(10)3-14-5(2-13)7(6)8(11)12/h3,8H,2,13H2,1H3
InChIKeyJMRZIAQTVVYGGB-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate

methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate (PubChem CID 134675412) has the molecular formula C9H9BrF2N2O2 and a molecular weight of 295.08 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
PubChem CID134675412
Molecular FormulaC9H9BrF2N2O2
Molecular Weight295.08 g/mol
Exact Mass293.98
IUPAC Namemethyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(Br)cnc(CN)c1C(F)F
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)6-4(10)3-14-5(2-13)7(6)8(11)12/h3,8H,2,13H2,1H3
InChIKeyJMRZIAQTVVYGGB-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

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Related Compounds

methyl 2-(aminomethyl)-3-(difluoromethyl)-5-fluoropyridine-4-carboxylate
CID 133104155
ethyl 6-(aminomethyl)-4-bromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134671858
methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 134684442
methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134671855
ethyl 5-bromo-3-(difluoromethyl)-2-methylpyridine-4-carboxylate
CID 134685203
ethyl 6-(aminomethyl)-5-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675420
[5-bromo-4-(difluoromethyl)-3-iodo-2-pyridinyl]methanamine
CID 118836836
ethyl 2-amino-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134683617
methyl 5-amino-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 130102197
methyl 2-(aminomethyl)-6-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134685150
methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675414
methyl 2-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661378

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate (CID 134675412) is methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate is COC(=O)c1c(Br)cnc(CN)c1C(F)F.
What is the InChIKey of methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate?
The InChIKey is JMRZIAQTVVYGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2/c1-16-9(15)6-4(10)3-14-5(2-13)7(6)8(11)12/h3,8H,2,13H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate?
methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-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 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134675412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).