6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline

C15H21BFNO2 — CID 155920981

IUPAC6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC1(C)OB(c2cc3c(cc2F)CCNC3)OC1(C)C
InChIInChI=1S/C15H21BFNO2/c1-14(2)15(3,4)20-16(19-14)12-7-11-9-18-6-5-10(11)8-13(12)17/h7-8,18H,5-6,9H2,1-4H3
InChIKeyFTEFUQFZLNMQHN-UHFFFAOYSA-N
MW277.15 g/mol
LogP1.77
Rot. Bonds1

About 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline

6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 155920981) has the molecular formula C15H21BFNO2 and a molecular weight of 277.15 g/mol. Its IUPAC name is 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID155920981
Molecular FormulaC15H21BFNO2
Molecular Weight277.15 g/mol
Exact Mass277.16
IUPAC Name6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC1(C)OB(c2cc3c(cc2F)CCNC3)OC1(C)C
InChIInChI=1S/C15H21BFNO2/c1-14(2)15(3,4)20-16(19-14)12-7-11-9-18-6-5-10(11)8-13(12)17/h7-8,18H,5-6,9H2,1-4H3
InChIKeyFTEFUQFZLNMQHN-UHFFFAOYSA-N
XLogP1.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline (CID 155920981) is 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline is CC1(C)OB(c2cc3c(cc2F)CCNC3)OC1(C)C.
What is the InChIKey of 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FTEFUQFZLNMQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO2/c1-14(2)15(3,4)20-16(19-14)12-7-11-9-18-6-5-10(11)8-13(12)17/h7-8,18H,5-6,9H2,1-4H3.
What are the key properties of 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline?
6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 277.15 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 155920981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).