ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate

C10H11BrF2N2O2 — CID 134658563

IUPACethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(N)cc(C(F)F)nc1Br
InChIInChI=1S/C10H11BrF2N2O2/c1-2-17-8(16)3-5-6(14)4-7(10(12)13)15-9(5)11/h4,10H,2-3H2,1H3,(H2,14,15)
InChIKeyKFYPFKUWUZSJDD-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.47
Rot. Bonds4

About ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate

ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate (PubChem CID 134658563) has the molecular formula C10H11BrF2N2O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
PubChem CID134658563
Molecular FormulaC10H11BrF2N2O2
Molecular Weight309.11 g/mol
Exact Mass308.00
IUPAC Nameethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(N)cc(C(F)F)nc1Br
InChIInChI=1S/C10H11BrF2N2O2/c1-2-17-8(16)3-5-6(14)4-7(10(12)13)15-9(5)11/h4,10H,2-3H2,1H3,(H2,14,15)
InChIKeyKFYPFKUWUZSJDD-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate (CID 134658563) is ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1c(N)cc(C(F)F)nc1Br.
What is the InChIKey of ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate?
The InChIKey is KFYPFKUWUZSJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O2/c1-2-17-8(16)3-5-6(14)4-7(10(12)13)15-9(5)11/h4,10H,2-3H2,1H3,(H2,14,15).
What are the key properties of ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate has a molecular weight of 309.11 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134658563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).