3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C19H16BFN2O2 — CID 140766247

IUPAC3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESFc1cc(B2Nc3cccc4cccc(c34)N2)ccc1C1OCCO1
InChIInChI=1S/C19H16BFN2O2/c21-15-11-13(7-8-14(15)19-24-9-10-25-19)20-22-16-5-1-3-12-4-2-6-17(23-20)18(12)16/h1-8,11,19,22-23H,9-10H2
InChIKeyQEJLVICTAPNQIE-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.26
Rot. Bonds2

About 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 140766247) has the molecular formula C19H16BFN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID140766247
Molecular FormulaC19H16BFN2O2
Molecular Weight334.16 g/mol
Exact Mass334.13
IUPAC Name3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESFc1cc(B2Nc3cccc4cccc(c34)N2)ccc1C1OCCO1
InChIInChI=1S/C19H16BFN2O2/c21-15-11-13(7-8-14(15)19-24-9-10-25-19)20-22-16-5-1-3-12-4-2-6-17(23-20)18(12)16/h1-8,11,19,22-23H,9-10H2
InChIKeyQEJLVICTAPNQIE-UHFFFAOYSA-N
XLogP3.26
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 140766247) is 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is Fc1cc(B2Nc3cccc4cccc(c34)N2)ccc1C1OCCO1.
What is the InChIKey of 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is QEJLVICTAPNQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BFN2O2/c21-15-11-13(7-8-14(15)19-24-9-10-25-19)20-22-16-5-1-3-12-4-2-6-17(23-20)18(12)16/h1-8,11,19,22-23H,9-10H2.
What are the key properties of 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 334.16 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 140766247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).