6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline

C16H20BBrFNO2 — CID 171112823

IUPAC6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
SMILESCC1(C)OB(C(F)=C2CNCc3ccc(Br)cc32)OC1(C)C
InChIInChI=1S/C16H20BBrFNO2/c1-15(2)16(3,4)22-17(21-15)14(19)13-9-20-8-10-5-6-11(18)7-12(10)13/h5-7,20H,8-9H2,1-4H3
InChIKeyMNJBUTODFLNYDB-UHFFFAOYSA-N
MW368.06 g/mol
LogP3.86
Rot. Bonds1

About 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline

6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline (PubChem CID 171112823) has the molecular formula C16H20BBrFNO2 and a molecular weight of 368.06 g/mol. Its IUPAC name is 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
PubChem CID171112823
Molecular FormulaC16H20BBrFNO2
Molecular Weight368.06 g/mol
Exact Mass367.08
IUPAC Name6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
SMILESCC1(C)OB(C(F)=C2CNCc3ccc(Br)cc32)OC1(C)C
InChIInChI=1S/C16H20BBrFNO2/c1-15(2)16(3,4)22-17(21-15)14(19)13-9-20-8-10-5-6-11(18)7-12(10)13/h5-7,20H,8-9H2,1-4H3
InChIKeyMNJBUTODFLNYDB-UHFFFAOYSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.06
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[fluoro-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114571
2-[fluoro-(6-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114607
2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114166
6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]
CID 171113486
2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112354
4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol
CID 171114285
2-[fluoro-(4-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114597
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]
CID 171113490
6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]
CID 171113481
8-fluoro-10-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridine
CID 171112375
2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114163

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline?
The IUPAC name of 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline (CID 171112823) is 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline?
The canonical SMILES for 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline is CC1(C)OB(C(F)=C2CNCc3ccc(Br)cc32)OC1(C)C.
What is the InChIKey of 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline?
The InChIKey is MNJBUTODFLNYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BBrFNO2/c1-15(2)16(3,4)22-17(21-15)14(19)13-9-20-8-10-5-6-11(18)7-12(10)13/h5-7,20H,8-9H2,1-4H3.
What are the key properties of 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline?
6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline has a molecular weight of 368.06 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline is sourced from PubChem (CID 171112823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).