[5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid

C12H18BFN6O2 — CID 160561769

IUPAC[5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNc1ccc(F)c(-n2nnnc2C(N)CCCCB(O)O)c1
InChIInChI=1S/C12H18BFN6O2/c14-9-5-4-8(15)7-11(9)20-12(17-18-19-20)10(16)3-1-2-6-13(21)22/h4-5,7,10,21-22H,1-3,6,15-16H2
InChIKeyQZKFMKHUEWRZSX-UHFFFAOYSA-N
MW308.13 g/mol
LogP0.03
Rot. Bonds7

About [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid (PubChem CID 160561769) has the molecular formula C12H18BFN6O2 and a molecular weight of 308.13 g/mol. Its IUPAC name is [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid
PubChem CID160561769
Molecular FormulaC12H18BFN6O2
Molecular Weight308.13 g/mol
Exact Mass308.16
IUPAC Name[5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNc1ccc(F)c(-n2nnnc2C(N)CCCCB(O)O)c1
InChIInChI=1S/C12H18BFN6O2/c14-9-5-4-8(15)7-11(9)20-12(17-18-19-20)10(16)3-1-2-6-13(21)22/h4-5,7,10,21-22H,1-3,6,15-16H2
InChIKeyQZKFMKHUEWRZSX-UHFFFAOYSA-N
XLogP0.03
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid (CID 160561769) is [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid is Nc1ccc(F)c(-n2nnnc2C(N)CCCCB(O)O)c1.
What is the InChIKey of [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is QZKFMKHUEWRZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFN6O2/c14-9-5-4-8(15)7-11(9)20-12(17-18-19-20)10(16)3-1-2-6-13(21)22/h4-5,7,10,21-22H,1-3,6,15-16H2.
What are the key properties of [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 308.13 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-(5-amino-2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 160561769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).