ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate

C16H18BrFN2O3 — CID 2678385

IUPACethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C16H18BrFN2O3/c1-2-23-16(22)20-9-7-19(8-10-20)15(21)6-3-12-11-13(17)4-5-14(12)18/h3-6,11H,2,7-10H2,1H3/b6-3+
InChIKeyVKAOTRMFAKCCGN-ZZXKWVIFSA-N
MW385.23 g/mol
LogP2.90
Rot. Bonds3

About ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 2678385) has the molecular formula C16H18BrFN2O3 and a molecular weight of 385.23 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID2678385
Molecular FormulaC16H18BrFN2O3
Molecular Weight385.23 g/mol
Exact Mass384.05
IUPAC Nameethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1
InChIInChI=1S/C16H18BrFN2O3/c1-2-23-16(22)20-9-7-19(8-10-20)15(21)6-3-12-11-13(17)4-5-14(12)18/h3-6,11H,2,7-10H2,1H3/b6-3+
InChIKeyVKAOTRMFAKCCGN-ZZXKWVIFSA-N
XLogP2.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate (CID 2678385) is ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1.
What is the InChIKey of ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is VKAOTRMFAKCCGN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H18BrFN2O3/c1-2-23-16(22)20-9-7-19(8-10-20)15(21)6-3-12-11-13(17)4-5-14(12)18/h3-6,11H,2,7-10H2,1H3/b6-3+.
What are the key properties of ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 385.23 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2678385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).