butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H29BF3NO4 — CID 163281950

IUPACbutyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCOC(=O)N1CCc2c(F)c(C(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2C1
InChIInChI=1S/C21H29BF3NO4/c1-6-7-10-28-19(27)26-9-8-13-15(12-26)16(11-14(17(13)23)18(24)25)22-29-20(2,3)21(4,5)30-22/h11,18H,6-10,12H2,1-5H3
InChIKeyCPYMNKHEDIBZGK-UHFFFAOYSA-N
MW427.27 g/mol
LogP4.36
Rot. Bonds5

About butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 163281950) has the molecular formula C21H29BF3NO4 and a molecular weight of 427.27 g/mol. Its IUPAC name is butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID163281950
Molecular FormulaC21H29BF3NO4
Molecular Weight427.27 g/mol
Exact Mass427.21
IUPAC Namebutyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCOC(=O)N1CCc2c(F)c(C(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2C1
InChIInChI=1S/C21H29BF3NO4/c1-6-7-10-28-19(27)26-9-8-13-15(12-26)16(11-14(17(13)23)18(24)25)22-29-20(2,3)21(4,5)30-22/h11,18H,6-10,12H2,1-5H3
InChIKeyCPYMNKHEDIBZGK-UHFFFAOYSA-N
XLogP4.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90874318
butyl aziridine-1-carboxylate
CID 12641
butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
CID 141304783
butyl 4-oxoazepane-1-carboxylate
CID 23137098
butyl 4,5,6,8-tetrahydrofuro[2,3-c]azepine-7-carboxylate
CID 67696630
butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 175891490
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 175807345
butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 67072723
butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
CID 175809408
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109

Frequently Asked Questions

What is the IUPAC name of butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 163281950) is butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCOC(=O)N1CCc2c(F)c(C(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2C1.
What is the InChIKey of butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CPYMNKHEDIBZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BF3NO4/c1-6-7-10-28-19(27)26-9-8-13-15(12-26)16(11-14(17(13)23)18(24)25)22-29-20(2,3)21(4,5)30-22/h11,18H,6-10,12H2,1-5H3.
What are the key properties of butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 427.27 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 163281950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).