methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate

C13H18BrFN2O2 — CID 54894659

IUPACmethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
SMILESCOC(=O)C(NCCN(C)C)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O2/c1-17(2)7-6-16-12(13(18)19-3)10-5-4-9(14)8-11(10)15/h4-5,8,12,16H,6-7H2,1-3H3
InChIKeyYIJUODIHNVBFCL-UHFFFAOYSA-N
MW333.20 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate

methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate (PubChem CID 54894659) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
PubChem CID54894659
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Namemethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
SMILESCOC(=O)C(NCCN(C)C)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O2/c1-17(2)7-6-16-12(13(18)19-3)10-5-4-9(14)8-11(10)15/h4-5,8,12,16H,6-7H2,1-3H3
InChIKeyYIJUODIHNVBFCL-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate?
The IUPAC name of methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate (CID 54894659) is methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate.
What is the SMILES notation for methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate?
The canonical SMILES for methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate is COC(=O)C(NCCN(C)C)c1ccc(Br)cc1F.
What is the InChIKey of methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate?
The InChIKey is YIJUODIHNVBFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-17(2)7-6-16-12(13(18)19-3)10-5-4-9(14)8-11(10)15/h4-5,8,12,16H,6-7H2,1-3H3.
What are the key properties of methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate?
methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate has a molecular weight of 333.20 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate is sourced from PubChem (CID 54894659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).