3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline

C19H21BF3NO2 — CID 132538372

IUPAC3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline
SMILESCC1(C)OB(c2c(C3CC3)ncc3cc(C(F)(F)F)ccc23)OC1(C)C
InChIInChI=1S/C19H21BF3NO2/c1-17(2)18(3,4)26-20(25-17)15-14-8-7-13(19(21,22)23)9-12(14)10-24-16(15)11-5-6-11/h7-11H,5-6H2,1-4H3
InChIKeyKPNNZIVYRTZBDW-UHFFFAOYSA-N
MW363.19 g/mol
LogP4.43
Rot. Bonds2

About 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline

3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline (PubChem CID 132538372) has the molecular formula C19H21BF3NO2 and a molecular weight of 363.19 g/mol. Its IUPAC name is 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline
PubChem CID132538372
Molecular FormulaC19H21BF3NO2
Molecular Weight363.19 g/mol
Exact Mass363.16
IUPAC Name3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline
SMILESCC1(C)OB(c2c(C3CC3)ncc3cc(C(F)(F)F)ccc23)OC1(C)C
InChIInChI=1S/C19H21BF3NO2/c1-17(2)18(3,4)26-20(25-17)15-14-8-7-13(19(21,22)23)9-12(14)10-24-16(15)11-5-6-11/h7-11H,5-6H2,1-4H3
InChIKeyKPNNZIVYRTZBDW-UHFFFAOYSA-N
XLogP4.43
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 2760594
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 10848590
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 16217784
8-Quinolineboronic acid pinacol ester
CID 17750280
2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786526
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 53482118
5-(Heptafluoropropyl)-1-methylisoquinoline
CID 125474383
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 17750659
2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755190
2-(4-Fluorophenyl)pyridine-4-boronic acid pinacol ester
CID 45786006
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 57668831

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline?
The IUPAC name of 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline (CID 132538372) is 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline?
The canonical SMILES for 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline is CC1(C)OB(c2c(C3CC3)ncc3cc(C(F)(F)F)ccc23)OC1(C)C.
What is the InChIKey of 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline?
The InChIKey is KPNNZIVYRTZBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BF3NO2/c1-17(2)18(3,4)26-20(25-17)15-14-8-7-13(19(21,22)23)9-12(14)10-24-16(15)11-5-6-11/h7-11H,5-6H2,1-4H3.
What are the key properties of 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline?
3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline has a molecular weight of 363.19 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 132538372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).