ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate

C14H18F2N2O2 — CID 2845349

IUPACethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C14H18F2N2O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-9-12(15)3-4-13(11)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyOAHWRRYUPMJUML-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.24
Rot. Bonds3

About ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 2845349) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID2845349
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nameethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C14H18F2N2O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-9-12(15)3-4-13(11)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyOAHWRRYUPMJUML-UHFFFAOYSA-N
XLogP2.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate (CID 2845349) is ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(F)ccc2F)CC1.
What is the InChIKey of ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is OAHWRRYUPMJUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-9-12(15)3-4-13(11)16/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 2845349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).