ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate

C13H17BrFNO2 — CID 64541807

IUPACethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(Br)c1)N(C)C
InChIInChI=1S/C13H17BrFNO2/c1-4-18-13(17)8-12(16(2)3)9-5-6-11(15)10(14)7-9/h5-7,12H,4,8H2,1-3H3
InChIKeyXAXZVWAVKFVSMB-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.14
Rot. Bonds5

About ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate

ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate (PubChem CID 64541807) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
PubChem CID64541807
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nameethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(Br)c1)N(C)C
InChIInChI=1S/C13H17BrFNO2/c1-4-18-13(17)8-12(16(2)3)9-5-6-11(15)10(14)7-9/h5-7,12H,4,8H2,1-3H3
InChIKeyXAXZVWAVKFVSMB-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
CID 64539052
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate
CID 105403472
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
ethyl 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoate
CID 64528413
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
CID 64540731
ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279
1-(3-bromo-4-fluorophenyl)-1-ethoxypropan-2-one
CID 83225605
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate?
The IUPAC name of ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate (CID 64541807) is ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate?
The canonical SMILES for ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate is CCOC(=O)CC(c1ccc(F)c(Br)c1)N(C)C.
What is the InChIKey of ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate?
The InChIKey is XAXZVWAVKFVSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-4-18-13(17)8-12(16(2)3)9-5-6-11(15)10(14)7-9/h5-7,12H,4,8H2,1-3H3.
What are the key properties of ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate?
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate has a molecular weight of 318.19 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate is sourced from PubChem (CID 64541807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).