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

C13H19BFN5O2 — CID 170795394

IUPAC[5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1Cc1ccccc1F
InChIInChI=1S/C13H19BFN5O2/c15-11-6-2-1-5-10(11)9-20-13(17-18-19-20)12(16)7-3-4-8-14(21)22/h1-2,5-6,12,21-22H,3-4,7-9,16H2
InChIKeyYSZDTQPVILAMKL-UHFFFAOYSA-N
MW307.14 g/mol
LogP0.50
Rot. Bonds8

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

[5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795394) has the molecular formula C13H19BFN5O2 and a molecular weight of 307.14 g/mol. Its IUPAC name is [5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795394
Molecular FormulaC13H19BFN5O2
Molecular Weight307.14 g/mol
Exact Mass307.16
IUPAC Name[5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1Cc1ccccc1F
InChIInChI=1S/C13H19BFN5O2/c15-11-6-2-1-5-10(11)9-20-13(17-18-19-20)12(16)7-3-4-8-14(21)22/h1-2,5-6,12,21-22H,3-4,7-9,16H2
InChIKeyYSZDTQPVILAMKL-UHFFFAOYSA-N
XLogP0.50
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 50.50
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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Related Compounds

[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-diethyl-amine
CID 6603118
1-[1-[1-[(4-Fluorophenyl)methyl]tetrazol-5-yl]propyl]-4-methylpiperazine
CID 3209775
US11845767, Example 253
CID 155738249
US11845767, Example 294
CID 170795393
US11845767, Example 302
CID 170795401
US11845767, Example 307
CID 170795406
US11845767, Example 314
CID 170795413
US11845767, Example 315
CID 170795414
US11845767, Example 319
CID 170795418
US11845767, Example 329
CID 170795428
US11845767, Example 330
CID 170795429
US11845767, Example 331
CID 170795430

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795394) is [5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1Cc1ccccc1F.
What is the InChIKey of [5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is YSZDTQPVILAMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFN5O2/c15-11-6-2-1-5-10(11)9-20-13(17-18-19-20)12(16)7-3-4-8-14(21)22/h1-2,5-6,12,21-22H,3-4,7-9,16H2.
What are the key properties of [5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[(2-fluorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 307.14 g/mol, XLogP of 0.50, 8 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)methyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).