[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid

C13H17BF3NO2 — CID 58734126

IUPAC[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(C(F)(F)F)cc1CN1CCCCC1
InChIInChI=1S/C13H17BF3NO2/c15-13(16,17)11-4-5-12(14(19)20)10(8-11)9-18-6-2-1-3-7-18/h4-5,8,19-20H,1-3,6-7,9H2
InChIKeyDEJQTCPRTFDADN-UHFFFAOYSA-N
MW287.09 g/mol
LogP1.37
Rot. Bonds3

About [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid

[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 58734126) has the molecular formula C13H17BF3NO2 and a molecular weight of 287.09 g/mol. Its IUPAC name is [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid
PubChem CID58734126
Molecular FormulaC13H17BF3NO2
Molecular Weight287.09 g/mol
Exact Mass287.13
IUPAC Name[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(C(F)(F)F)cc1CN1CCCCC1
InChIInChI=1S/C13H17BF3NO2/c15-13(16,17)11-4-5-12(14(19)20)10(8-11)9-18-6-2-1-3-7-18/h4-5,8,19-20H,1-3,6-7,9H2
InChIKeyDEJQTCPRTFDADN-UHFFFAOYSA-N
XLogP1.37
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.09
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 11952114
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
[4-ethenyl-2-(piperidin-1-ylmethyl)phenyl]boronic acid
CID 174793184
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]propan-2-amine
CID 117411192
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
[2-(azetidin-1-ylmethyl)phenyl]boronic acid
CID 175402198
2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride
CID 122184324
4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219369
[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]boronic acid
CID 75485818
(2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123446772
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151

Frequently Asked Questions

What is the IUPAC name of [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid (CID 58734126) is [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid is OB(O)c1ccc(C(F)(F)F)cc1CN1CCCCC1.
What is the InChIKey of [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is DEJQTCPRTFDADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2/c15-13(16,17)11-4-5-12(14(19)20)10(8-11)9-18-6-2-1-3-7-18/h4-5,8,19-20H,1-3,6-7,9H2.
What are the key properties of [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid?
[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 287.09 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 58734126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).