2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C32H38BClF4N6O2 — CID 160763913

About 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160763913) has the molecular formula C32H38BClF4N6O2 and a molecular weight of 660.95 g/mol. Its IUPAC name is 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 160763913
• Molecular Formula: C32H38BClF4N6O2
• Molecular Weight: 660.95 g/mol
• Exact Mass: 660.28
• IUPAC Name: 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC1(C)OB(c2cnn(C(F)F)c2)OC1(C)C.Clc1ccc2c(n1)CCCC2.FC(F)n1ccc(-c2ccc3c(n2)CCCC3)n1
• InChI: InChI=1S/C13H13F2N3.C10H15BF2N2O2.C9H10ClN/c14-13(15)18-8-7-12(17-18)11-6-5-9-3-1-2-4-10(9)16-11;1-9(2)10(3,4)17-11(16-9)7-5-14-15(6-7)8(12)13;10-9-6-5-7-3-1-2-4-8(7)11-9/h5-8,13H,1-4H2;5-6,8H,1-4H3;5-6H,1-4H2
• InChIKey: RYKWBHAWJANJEJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.95
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160763913) is 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C(F)F)c2)OC1(C)C.Clc1ccc2c(n1)CCCC2.FC(F)n1ccc(-c2ccc3c(n2)CCCC3)n1.

What is the InChIKey of 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is RYKWBHAWJANJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3.C10H15BF2N2O2.C9H10ClN/c14-13(15)18-8-7-12(17-18)11-6-5-9-3-1-2-4-10(9)16-11;1-9(2)10(3,4)17-11(16-9)7-5-14-15(6-7)8(12)13;10-9-6-5-7-3-1-2-4-8(7)11-9/h5-8,13H,1-4H2;5-6,8H,1-4H3;5-6H,1-4H2.

What are the key properties of 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 660.95 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5,6,7,8-tetrahydroquinoline;2-[1-(difluoromethyl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160763913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).