methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

C14H16F2N6O2 — CID 30858285

IUPACmethyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H16F2N6O2/c1-24-14(23)21-6-4-20(5-7-21)9-13-17-18-19-22(13)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyYADRFNQXUGDSQA-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.82
Rot. Bonds3

About methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 30858285) has the molecular formula C14H16F2N6O2 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID30858285
Molecular FormulaC14H16F2N6O2
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H16F2N6O2/c1-24-14(23)21-6-4-20(5-7-21)9-13-17-18-19-22(13)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyYADRFNQXUGDSQA-UHFFFAOYSA-N
XLogP0.82
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 30858285) is methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is YADRFNQXUGDSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N6O2/c1-24-14(23)21-6-4-20(5-7-21)9-13-17-18-19-22(13)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 30858285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).