ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate

C13H17BrFNO3 — CID 62542248

IUPACethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate
SMILESCCOC(=O)C(NCCOC)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO3/c1-3-19-13(17)12(16-6-7-18-2)10-8-9(14)4-5-11(10)15/h4-5,8,12,16H,3,6-7H2,1-2H3
InChIKeyMNNBFNBIYXKSEM-UHFFFAOYSA-N
MW334.19 g/mol
LogP2.43
Rot. Bonds7

About ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate

ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate (PubChem CID 62542248) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate
PubChem CID62542248
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Nameethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate
SMILESCCOC(=O)C(NCCOC)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO3/c1-3-19-13(17)12(16-6-7-18-2)10-8-9(14)4-5-11(10)15/h4-5,8,12,16H,3,6-7H2,1-2H3
InChIKeyMNNBFNBIYXKSEM-UHFFFAOYSA-N
XLogP2.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-bromo-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 60998333
ethyl 2-(5-bromo-2-fluorophenyl)-2-(cyclopentylamino)acetate
CID 60998047
ethyl 2-(2,4-dimethylphenyl)-2-(2-methoxyethylamino)acetate
CID 55084921
ethyl 2-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetate
CID 107690318
ethyl 2-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyethylamino)acetate
CID 65096691
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
(5-bromo-2-fluorophenyl)-[2-(2-methoxyethoxy)phenyl]methanamine
CID 114894620
2-(2-bromo-5-chlorophenyl)-2-(2-methoxyethylamino)acetamide
CID 66155462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate?
The IUPAC name of ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate (CID 62542248) is ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate?
The canonical SMILES for ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate is CCOC(=O)C(NCCOC)c1cc(Br)ccc1F.
What is the InChIKey of ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate?
The InChIKey is MNNBFNBIYXKSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-3-19-13(17)12(16-6-7-18-2)10-8-9(14)4-5-11(10)15/h4-5,8,12,16H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate?
ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate has a molecular weight of 334.19 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate is sourced from PubChem (CID 62542248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).