6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane

C14H20BF2NO2 — CID 91800382

IUPAC6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane
SMILESCCCCN1CCOB(c2ccc(F)cc2F)OCC1
InChIInChI=1S/C14H20BF2NO2/c1-2-3-6-18-7-9-19-15(20-10-8-18)13-5-4-12(16)11-14(13)17/h4-5,11H,2-3,6-10H2,1H3
InChIKeyTVKNBFFXRJYTMU-UHFFFAOYSA-N
MW283.13 g/mol
LogP1.81
Rot. Bonds4

About 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane

6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane (PubChem CID 91800382) has the molecular formula C14H20BF2NO2 and a molecular weight of 283.13 g/mol. Its IUPAC name is 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane
PubChem CID91800382
Molecular FormulaC14H20BF2NO2
Molecular Weight283.13 g/mol
Exact Mass283.16
IUPAC Name6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane
SMILESCCCCN1CCOB(c2ccc(F)cc2F)OCC1
InChIInChI=1S/C14H20BF2NO2/c1-2-3-6-18-7-9-19-15(20-10-8-18)13-5-4-12(16)11-14(13)17/h4-5,11H,2-3,6-10H2,1H3
InChIKeyTVKNBFFXRJYTMU-UHFFFAOYSA-N
XLogP1.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 51.81
H-Bond Donors ≤ 50
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-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane?
The IUPAC name of 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane (CID 91800382) is 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane?
The canonical SMILES for 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane is CCCCN1CCOB(c2ccc(F)cc2F)OCC1.
What is the InChIKey of 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane?
The InChIKey is TVKNBFFXRJYTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BF2NO2/c1-2-3-6-18-7-9-19-15(20-10-8-18)13-5-4-12(16)11-14(13)17/h4-5,11H,2-3,6-10H2,1H3.
What are the key properties of 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane?
6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane has a molecular weight of 283.13 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 91800382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).