2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane

C13H17BF2O3 — CID 159550867

IUPAC2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane
SMILESCCCCCCOc1c(F)cc(B2OCO2)cc1F
InChIInChI=1S/C13H17BF2O3/c1-2-3-4-5-6-17-13-11(15)7-10(8-12(13)16)14-18-9-19-14/h7-8H,2-6,9H2,1H3
InChIKeyMFJIWIPPXIKIQT-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.62
Rot. Bonds7

About 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane

2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane (PubChem CID 159550867) has the molecular formula C13H17BF2O3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane.

Molecular Properties

Compound Name2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane
PubChem CID159550867
Molecular FormulaC13H17BF2O3
Molecular Weight270.08 g/mol
Exact Mass270.12
IUPAC Name2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane
SMILESCCCCCCOc1c(F)cc(B2OCO2)cc1F
InChIInChI=1S/C13H17BF2O3/c1-2-3-4-5-6-17-13-11(15)7-10(8-12(13)16)14-18-9-19-14/h7-8H,2-6,9H2,1H3
InChIKeyMFJIWIPPXIKIQT-UHFFFAOYSA-N
XLogP2.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
5-ethynyl-1,3-difluoro-2-pentoxybenzene
CID 176587075
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
(3,5-difluoro-2-hexoxyphenyl)methanol
CID 91658009
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
2,3,5-trifluoro-4-hexoxyaniline
CID 118474907
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 79883668

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane?
The IUPAC name of 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane (CID 159550867) is 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane.
What is the SMILES notation for 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane?
The canonical SMILES for 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane is CCCCCCOc1c(F)cc(B2OCO2)cc1F.
What is the InChIKey of 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane?
The InChIKey is MFJIWIPPXIKIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF2O3/c1-2-3-4-5-6-17-13-11(15)7-10(8-12(13)16)14-18-9-19-14/h7-8H,2-6,9H2,1H3.
What are the key properties of 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane?
2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane has a molecular weight of 270.08 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-hexoxyphenyl)-1,3,2-dioxaboretane is sourced from PubChem (CID 159550867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).