benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate

C18H18F2N2O2 — CID 70652254

IUPACbenzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H18F2N2O2/c19-15-6-7-16(20)17(12-15)21-8-10-22(11-9-21)18(23)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyQODUBPNQEORUJZ-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.42
Rot. Bonds3

About benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate

benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate (PubChem CID 70652254) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate
PubChem CID70652254
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namebenzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H18F2N2O2/c19-15-6-7-16(20)17(12-15)21-8-10-22(11-9-21)18(23)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyQODUBPNQEORUJZ-UHFFFAOYSA-N
XLogP3.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate (CID 70652254) is benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate?
The InChIKey is QODUBPNQEORUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c19-15-6-7-16(20)17(12-15)21-8-10-22(11-9-21)18(23)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate?
benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,5-difluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 70652254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).