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

C9H9BrF2N2O2 — CID 134673656

IUPACmethyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc(CN)nc1Br
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)6-5(8(11)12)2-4(3-13)14-7(6)10/h2,8H,3,13H2,1H3
InChIKeyYHMVQFJDOUKKFC-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.03
Rot. Bonds3

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

methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134673656) has the molecular formula C9H9BrF2N2O2 and a molecular weight of 295.08 g/mol. Its IUPAC name is methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134673656
Molecular FormulaC9H9BrF2N2O2
Molecular Weight295.08 g/mol
Exact Mass293.98
IUPAC Namemethyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc(CN)nc1Br
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)6-5(8(11)12)2-4(3-13)14-7(6)10/h2,8H,3,13H2,1H3
InChIKeyYHMVQFJDOUKKFC-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 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
methyl 2-bromo-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134674827
[6-bromo-4-(difluoromethyl)-5-methoxy-2-pyridinyl]methanamine
CID 130068701
methyl 4-(aminomethyl)-6-bromo-2-(difluoromethyl)pyridine-3-carboxylate
CID 134675417
[5,6-dibromo-4-(difluoromethyl)-2-pyridinyl]methanamine
CID 130098957
methyl 2-[6-bromo-4-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 134685061
methyl 2,6-diamino-4-(difluoromethyl)pyridine-3-carboxylate
CID 134669150
methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 130070767
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130081987
methyl 2-[6-bromo-4-(difluoromethyl)-5-methyl-2-pyridinyl]acetate
CID 134675916
methyl 2-[6-(aminomethyl)-4-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetate
CID 133102439
methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109765

Frequently Asked Questions

What is the IUPAC name of methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate (CID 134673656) is methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)cc(CN)nc1Br.
What is the InChIKey of methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is YHMVQFJDOUKKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2/c1-16-9(15)6-5(8(11)12)2-4(3-13)14-7(6)10/h2,8H,3,13H2,1H3.
What are the key properties of methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate?
methyl 6-(aminomethyl)-2-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 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134673656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).