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

C12H17BFN5O2 — CID 155738271

IUPAC[5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1-c1ccccc1F
InChIInChI=1S/C12H17BFN5O2/c14-9-5-1-2-7-11(9)19-12(16-17-18-19)10(15)6-3-4-8-13(20)21/h1-2,5,7,10,20-21H,3-4,6,8,15H2
InChIKeyJNPLGWGBVNFIMM-UHFFFAOYSA-N
MW293.11 g/mol
LogP0.44
Rot. Bonds7

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

[5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid (PubChem CID 155738271) has the molecular formula C12H17BFN5O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is [5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid
PubChem CID155738271
Molecular FormulaC12H17BFN5O2
Molecular Weight293.11 g/mol
Exact Mass293.15
IUPAC Name[5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1-c1ccccc1F
InChIInChI=1S/C12H17BFN5O2/c14-9-5-1-2-7-11(9)19-12(16-17-18-19)10(15)6-3-4-8-13(20)21/h1-2,5,7,10,20-21H,3-4,6,8,15H2
InChIKeyJNPLGWGBVNFIMM-UHFFFAOYSA-N
XLogP0.44
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid (CID 155738271) is [5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1-c1ccccc1F.
What is the InChIKey of [5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is JNPLGWGBVNFIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFN5O2/c14-9-5-1-2-7-11(9)19-12(16-17-18-19)10(15)6-3-4-8-13(20)21/h1-2,5,7,10,20-21H,3-4,6,8,15H2.
What are the key properties of [5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 293.11 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-(2-fluorophenyl)tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 155738271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).