ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate

C10H11BrF2N2O2 — CID 134675985

IUPACethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(CN)c(Br)n1
InChIInChI=1S/C10H11BrF2N2O2/c1-2-17-10(16)7-3-5(9(12)13)6(4-14)8(11)15-7/h3,9H,2,4,14H2,1H3
InChIKeyOLIBBKFJZSPNFN-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.42
Rot. Bonds4

About ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate

ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 134675985) has the molecular formula C10H11BrF2N2O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate
PubChem CID134675985
Molecular FormulaC10H11BrF2N2O2
Molecular Weight309.11 g/mol
Exact Mass308.00
IUPAC Nameethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(CN)c(Br)n1
InChIInChI=1S/C10H11BrF2N2O2/c1-2-17-10(16)7-3-5(9(12)13)6(4-14)8(11)15-7/h3,9H,2,4,14H2,1H3
InChIKeyOLIBBKFJZSPNFN-UHFFFAOYSA-N
XLogP2.42
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.42
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 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate
CID 134671919
ethyl 4-(difluoromethyl)-5-iodo-6-methoxypyridine-2-carboxylate
CID 133102147
ethyl 4-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133102463
ethyl 6-amino-4-bromo-5-(difluoromethyl)pyridine-2-carboxylate
CID 134658929
ethyl 2-[2,6-dibromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134683692
ethyl 6-amino-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134664578
ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 133085207
ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134684272
ethyl 5-(bromomethyl)-4-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134662410
ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133104034
ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134685855
ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134671978

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate (CID 134675985) is ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1cc(C(F)F)c(CN)c(Br)n1.
What is the InChIKey of ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is OLIBBKFJZSPNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O2/c1-2-17-10(16)7-3-5(9(12)13)6(4-14)8(11)15-7/h3,9H,2,4,14H2,1H3.
What are the key properties of ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate?
ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 309.11 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134675985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).