ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate

C15H20BrFN2O2 — CID 62915911

IUPACethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
SMILESCCOC(=O)C(C)(c1ccc(F)c(Br)c1)N1CCNCC1
InChIInChI=1S/C15H20BrFN2O2/c1-3-21-14(20)15(2,19-8-6-18-7-9-19)11-4-5-13(17)12(16)10-11/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyLCSYWEUCZWYORW-UHFFFAOYSA-N
MW359.24 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate

ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate (PubChem CID 62915911) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
PubChem CID62915911
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Nameethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
SMILESCCOC(=O)C(C)(c1ccc(F)c(Br)c1)N1CCNCC1
InChIInChI=1S/C15H20BrFN2O2/c1-3-21-14(20)15(2,19-8-6-18-7-9-19)11-4-5-13(17)12(16)10-11/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyLCSYWEUCZWYORW-UHFFFAOYSA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
CID 61002025
ethyl 2-(3-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002608
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate
CID 61002494
diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
CID 170948751
ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
CID 66321896
ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
CID 114832094
2-(4-ethoxyphenyl)-2-piperazin-1-ylpropanamide
CID 60992132
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate?
The IUPAC name of ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate (CID 62915911) is ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate.
What is the SMILES notation for ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate?
The canonical SMILES for ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate is CCOC(=O)C(C)(c1ccc(F)c(Br)c1)N1CCNCC1.
What is the InChIKey of ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate?
The InChIKey is LCSYWEUCZWYORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-3-21-14(20)15(2,19-8-6-18-7-9-19)11-4-5-13(17)12(16)10-11/h4-5,10,18H,3,6-9H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate?
ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate has a molecular weight of 359.24 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate is sourced from PubChem (CID 62915911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).