ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate

C10H11BrF2N2O2 — CID 134673743

IUPACethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(CBr)cc(C(F)F)c1N
InChIInChI=1S/C10H11BrF2N2O2/c1-2-17-10(16)8-7(14)6(9(12)13)3-5(4-11)15-8/h3,9H,2,4,14H2,1H3
InChIKeyKXBPCAIIVRPBEN-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.67
Rot. Bonds4

About ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate

ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 134673743) has the molecular formula C10H11BrF2N2O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
PubChem CID134673743
Molecular FormulaC10H11BrF2N2O2
Molecular Weight309.11 g/mol
Exact Mass308.00
IUPAC Nameethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(CBr)cc(C(F)F)c1N
InChIInChI=1S/C10H11BrF2N2O2/c1-2-17-10(16)8-7(14)6(9(12)13)3-5(4-11)15-8/h3,9H,2,4,14H2,1H3
InChIKeyKXBPCAIIVRPBEN-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134677189
ethyl 6-amino-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134664601
ethyl 6-(bromomethyl)-3-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104710
ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107641
ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134671978
ethyl 2-amino-6-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675365
ethyl 6-(bromomethyl)-2-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 133104718
ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 133106560
ethyl 3-amino-5-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 134673817
ethyl 3-bromo-5-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 134674901
ethyl 4-amino-3-bromo-6-(difluoromethyl)pyridine-2-carboxylate
CID 134669270
ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107669

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate (CID 134673743) is ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(CBr)cc(C(F)F)c1N.
What is the InChIKey of ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is KXBPCAIIVRPBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O2/c1-2-17-10(16)8-7(14)6(9(12)13)3-5(4-11)15-8/h3,9H,2,4,14H2,1H3.
What are the key properties of ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate?
ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 309.11 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134673743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).