[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid

C19H21BF3NO3 — CID 68627108

IUPAC[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H21BF3NO3/c21-19(22,23)27-18-7-3-15(4-8-18)16-9-11-24(12-10-16)13-14-1-5-17(6-2-14)20(25)26/h1-8,16,25-26H,9-13H2
InChIKeyQBGBAZYIKIKAHQ-UHFFFAOYSA-N
MW379.19 g/mol
LogP2.64
Rot. Bonds5

About [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid

[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 68627108) has the molecular formula C19H21BF3NO3 and a molecular weight of 379.19 g/mol. Its IUPAC name is [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid
PubChem CID68627108
Molecular FormulaC19H21BF3NO3
Molecular Weight379.19 g/mol
Exact Mass379.16
IUPAC Name[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H21BF3NO3/c21-19(22,23)27-18-7-3-15(4-8-18)16-9-11-24(12-10-16)13-14-1-5-17(6-2-14)20(25)26/h1-8,16,25-26H,9-13H2
InChIKeyQBGBAZYIKIKAHQ-UHFFFAOYSA-N
XLogP2.64
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid (CID 68627108) is [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid is OB(O)c1ccc(CN2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is QBGBAZYIKIKAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BF3NO3/c21-19(22,23)27-18-7-3-15(4-8-18)16-9-11-24(12-10-16)13-14-1-5-17(6-2-14)20(25)26/h1-8,16,25-26H,9-13H2.
What are the key properties of [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid?
[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 379.19 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 68627108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).