[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone

C19H29BF3NO3 — CID 169303476

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESCC1(C)OB(C2=CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)OC1(C)C
InChIInChI=1S/C19H29BF3NO3/c1-17(2)18(3,4)27-20(26-17)15-9-11-24(12-10-15)16(25)13-5-7-14(8-6-13)19(21,22)23/h9,13-14H,5-8,10-12H2,1-4H3
InChIKeyJBRWSFYBAQNELQ-UHFFFAOYSA-N
MW387.25 g/mol
LogP4.15
Rot. Bonds2

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 169303476) has the molecular formula C19H29BF3NO3 and a molecular weight of 387.25 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
PubChem CID169303476
Molecular FormulaC19H29BF3NO3
Molecular Weight387.25 g/mol
Exact Mass387.22
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESCC1(C)OB(C2=CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)OC1(C)C
InChIInChI=1S/C19H29BF3NO3/c1-17(2)18(3,4)27-20(26-17)15-9-11-24(12-10-15)16(25)13-5-7-14(8-6-13)19(21,22)23/h9,13-14H,5-8,10-12H2,1-4H3
InChIKeyJBRWSFYBAQNELQ-UHFFFAOYSA-N
XLogP4.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone with MolForge

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Related Compounds

(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 169023692
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[2-(trifluoromethyl)cyclopropyl]methanone
CID 176411285
1-[4-(Difluoromethyl)cyclohexanecarbonyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 137934836
1-{1,1-Difluorospiro[2.3]hexane-5-carbonyl}-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 137934837
1-{1,1-Difluorospiro[2.5]octane-6-carbonyl}-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 137934839
(4,4-Difluorocyclohexyl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 166001227
cyclopentyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 131746028
2-Cyclohexyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone
CID 166001221
Cyclohexyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 166001224

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone (CID 169303476) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone is CC1(C)OB(C2=CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is JBRWSFYBAQNELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BF3NO3/c1-17(2)18(3,4)27-20(26-17)15-9-11-24(12-10-15)16(25)13-5-7-14(8-6-13)19(21,22)23/h9,13-14H,5-8,10-12H2,1-4H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 387.25 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 169303476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).