ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate

C11H13BrF2N2O2 — CID 134674485

IUPACethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(N)nc1C(F)F
InChIInChI=1S/C11H13BrF2N2O2/c1-2-18-8(17)4-6-3-7(5-12)11(15)16-9(6)10(13)14/h3,10H,2,4-5H2,1H3,(H2,15,16)
InChIKeyVBWHGKQZBKDXTO-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.60
Rot. Bonds5

About ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate

ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate (PubChem CID 134674485) has the molecular formula C11H13BrF2N2O2 and a molecular weight of 323.14 g/mol. Its IUPAC name is ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
PubChem CID134674485
Molecular FormulaC11H13BrF2N2O2
Molecular Weight323.14 g/mol
Exact Mass322.01
IUPAC Nameethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(N)nc1C(F)F
InChIInChI=1S/C11H13BrF2N2O2/c1-2-18-8(17)4-6-3-7(5-12)11(15)16-9(6)10(13)14/h3,10H,2,4-5H2,1H3,(H2,15,16)
InChIKeyVBWHGKQZBKDXTO-UHFFFAOYSA-N
XLogP2.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.60
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-[6-amino-5-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134664484
ethyl 2-[6-amino-5-bromo-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134658560
ethyl 2-[2-amino-5-(aminomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134683900
methyl 2-[2-amino-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134683410
ethyl 2-[6-amino-2-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134684024
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104625
ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134684386
ethyl 2-[2-chloro-5-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674403
ethyl 2-[2-amino-5-(difluoromethyl)-6-methoxy-3-pyridinyl]acetate
CID 134683370
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682292
ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134673151
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134669121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate (CID 134674485) is ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1cc(CBr)c(N)nc1C(F)F.
What is the InChIKey of ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate?
The InChIKey is VBWHGKQZBKDXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2O2/c1-2-18-8(17)4-6-3-7(5-12)11(15)16-9(6)10(13)14/h3,10H,2,4-5H2,1H3,(H2,15,16).
What are the key properties of ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate has a molecular weight of 323.14 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134674485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).