1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone

C16H20F2N6O2 — CID 30858220

IUPAC1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H20F2N6O2/c1-2-26-11-16(25)23-7-5-22(6-8-23)10-15-19-20-21-24(15)12-3-4-13(17)14(18)9-12/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyARYJKGOAGKGAMJ-UHFFFAOYSA-N
MW366.37 g/mol
LogP0.62
Rot. Bonds6

About 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone

1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone (PubChem CID 30858220) has the molecular formula C16H20F2N6O2 and a molecular weight of 366.37 g/mol. Its IUPAC name is 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone
PubChem CID30858220
Molecular FormulaC16H20F2N6O2
Molecular Weight366.37 g/mol
Exact Mass366.16
IUPAC Name1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H20F2N6O2/c1-2-26-11-16(25)23-7-5-22(6-8-23)10-15-19-20-21-24(15)12-3-4-13(17)14(18)9-12/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyARYJKGOAGKGAMJ-UHFFFAOYSA-N
XLogP0.62
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone (CID 30858220) is 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone?
The InChIKey is ARYJKGOAGKGAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N6O2/c1-2-26-11-16(25)23-7-5-22(6-8-23)10-15-19-20-21-24(15)12-3-4-13(17)14(18)9-12/h3-4,9H,2,5-8,10-11H2,1H3.
What are the key properties of 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone?
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone has a molecular weight of 366.37 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 30858220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).