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

C9H9BrF2N2O2 — CID 134671855

IUPACmethyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(CN)c(C(F)F)c1Br
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)7-6(10)5(8(11)12)4(2-13)3-14-7/h3,8H,2,13H2,1H3
InChIKeyLHBGSXNYYVIAGZ-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.03
Rot. Bonds3

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

methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 134671855) has the molecular formula C9H9BrF2N2O2 and a molecular weight of 295.08 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate
PubChem CID134671855
Molecular FormulaC9H9BrF2N2O2
Molecular Weight295.08 g/mol
Exact Mass293.98
IUPAC Namemethyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(CN)c(C(F)F)c1Br
InChIInChI=1S/C9H9BrF2N2O2/c1-16-9(15)7-6(10)5(8(11)12)4(2-13)3-14-7/h3,8H,2,13H2,1H3
InChIKeyLHBGSXNYYVIAGZ-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

ethyl 3-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 134662507
[5-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]methanamine
CID 130068718
methyl 4-amino-3-bromo-5-(difluoromethyl)pyridine-2-carboxylate
CID 130102191
methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104277
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130087626
methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134675412
methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134667411
methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133084575
methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675414
[4-bromo-5-(difluoromethyl)-6-methyl-3-pyridinyl]methanamine
CID 130069153
methyl 4-bromo-5-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130110498
methyl 3-(difluoromethyl)-4-iodo-5-methylpyridine-2-carboxylate
CID 130086290

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate (CID 134671855) is methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate is COC(=O)c1ncc(CN)c(C(F)F)c1Br.
What is the InChIKey of methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is LHBGSXNYYVIAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2/c1-16-9(15)7-6(10)5(8(11)12)4(2-13)3-14-7/h3,8H,2,13H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate?
methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-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)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134671855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).