1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine

C19H29BF3NO2 — CID 163640334

IUPAC1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine
SMILESCC1(C)OB(C2C=CC(CN3CCC(C(F)(F)F)CC3)=CC2)OC1(C)C
InChIInChI=1S/C19H29BF3NO2/c1-17(2)18(3,4)26-20(25-17)16-7-5-14(6-8-16)13-24-11-9-15(10-12-24)19(21,22)23/h5-7,15-16H,8-13H2,1-4H3
InChIKeyIDRTVRCNLLYGIW-UHFFFAOYSA-N
MW371.25 g/mol
LogP4.61
Rot. Bonds3

About 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine (PubChem CID 163640334) has the molecular formula C19H29BF3NO2 and a molecular weight of 371.25 g/mol. Its IUPAC name is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine
PubChem CID163640334
Molecular FormulaC19H29BF3NO2
Molecular Weight371.25 g/mol
Exact Mass371.22
IUPAC Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine
SMILESCC1(C)OB(C2C=CC(CN3CCC(C(F)(F)F)CC3)=CC2)OC1(C)C
InChIInChI=1S/C19H29BF3NO2/c1-17(2)18(3,4)26-20(25-17)16-7-5-14(6-8-16)13-24-11-9-15(10-12-24)19(21,22)23/h5-7,15-16H,8-13H2,1-4H3
InChIKeyIDRTVRCNLLYGIW-UHFFFAOYSA-N
XLogP4.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine (CID 163640334) is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine is CC1(C)OB(C2C=CC(CN3CCC(C(F)(F)F)CC3)=CC2)OC1(C)C.
What is the InChIKey of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine?
The InChIKey is IDRTVRCNLLYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BF3NO2/c1-17(2)18(3,4)26-20(25-17)16-7-5-14(6-8-16)13-24-11-9-15(10-12-24)19(21,22)23/h5-7,15-16H,8-13H2,1-4H3.
What are the key properties of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine?
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine has a molecular weight of 371.25 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 163640334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).