2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone

C20H27BF3NO3 — CID 140776984

IUPAC2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone
SMILESCC1(C)OB(c2ccc(CC3CCN(C(=O)C(F)(F)F)CC3)cc2)OC1(C)C
InChIInChI=1S/C20H27BF3NO3/c1-18(2)19(3,4)28-21(27-18)16-7-5-14(6-8-16)13-15-9-11-25(12-10-15)17(26)20(22,23)24/h5-8,15H,9-13H2,1-4H3
InChIKeyIQISYQRLSMAVNN-UHFFFAOYSA-N
MW397.25 g/mol
LogP3.33
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone (PubChem CID 140776984) has the molecular formula C20H27BF3NO3 and a molecular weight of 397.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone
PubChem CID140776984
Molecular FormulaC20H27BF3NO3
Molecular Weight397.25 g/mol
Exact Mass397.20
IUPAC Name2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone
SMILESCC1(C)OB(c2ccc(CC3CCN(C(=O)C(F)(F)F)CC3)cc2)OC1(C)C
InChIInChI=1S/C20H27BF3NO3/c1-18(2)19(3,4)28-21(27-18)16-7-5-14(6-8-16)13-15-9-11-25(12-10-15)17(26)20(22,23)24/h5-8,15H,9-13H2,1-4H3
InChIKeyIQISYQRLSMAVNN-UHFFFAOYSA-N
XLogP3.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone (CID 140776984) is 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone is CC1(C)OB(c2ccc(CC3CCN(C(=O)C(F)(F)F)CC3)cc2)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone?
The InChIKey is IQISYQRLSMAVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BF3NO3/c1-18(2)19(3,4)28-21(27-18)16-7-5-14(6-8-16)13-15-9-11-25(12-10-15)17(26)20(22,23)24/h5-8,15H,9-13H2,1-4H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone has a molecular weight of 397.25 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 140776984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).