methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate

C12H15BrFNO2 — CID 116910232

IUPACmethyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
SMILESCOC(=O)CC(c1cc(Br)ccc1F)N(C)C
InChIInChI=1S/C12H15BrFNO2/c1-15(2)11(7-12(16)17-3)9-6-8(13)4-5-10(9)14/h4-6,11H,7H2,1-3H3
InChIKeyJJIAFZQMOAXAOW-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.75
Rot. Bonds4

About methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate

methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate (PubChem CID 116910232) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
PubChem CID116910232
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
SMILESCOC(=O)CC(c1cc(Br)ccc1F)N(C)C
InChIInChI=1S/C12H15BrFNO2/c1-15(2)11(7-12(16)17-3)9-6-8(13)4-5-10(9)14/h4-6,11H,7H2,1-3H3
InChIKeyJJIAFZQMOAXAOW-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-bromo-2-fluorophenyl)-5-(dimethylamino)pentan-2-one
CID 116910671
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
methyl 3-(5-bromo-2-fluoroanilino)butanoate
CID 43555616
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
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
(5-bromo-2-fluorophenyl)-[methoxy(methyl)amino]methanol
CID 101161793
ethyl 2-(5-bromo-2-fluorophenyl)-2-(2-methoxyethylamino)acetate
CID 62542248
methyl 3-(4-bromo-2-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816357

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate?
The IUPAC name of methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate (CID 116910232) is methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate.
What is the SMILES notation for methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate?
The canonical SMILES for methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate is COC(=O)CC(c1cc(Br)ccc1F)N(C)C.
What is the InChIKey of methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate?
The InChIKey is JJIAFZQMOAXAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-15(2)11(7-12(16)17-3)9-6-8(13)4-5-10(9)14/h4-6,11H,7H2,1-3H3.
What are the key properties of methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate?
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate has a molecular weight of 304.16 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate is sourced from PubChem (CID 116910232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).