2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane

C16H23BF2O2 — CID 67648574

IUPAC2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane
SMILESCCCCCc1cc(F)c(B2OCC(CC)CO2)c(F)c1
InChIInChI=1S/C16H23BF2O2/c1-3-5-6-7-13-8-14(18)16(15(19)9-13)17-20-10-12(4-2)11-21-17/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyQOLIEMFMPPJJSW-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.47
Rot. Bonds6

About 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane

2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane (PubChem CID 67648574) has the molecular formula C16H23BF2O2 and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane
PubChem CID67648574
Molecular FormulaC16H23BF2O2
Molecular Weight296.17 g/mol
Exact Mass296.18
IUPAC Name2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane
SMILESCCCCCc1cc(F)c(B2OCC(CC)CO2)c(F)c1
InChIInChI=1S/C16H23BF2O2/c1-3-5-6-7-13-8-14(18)16(15(19)9-13)17-20-10-12(4-2)11-21-17/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyQOLIEMFMPPJJSW-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,3-difluoro-2,5-dipentylbenzene
CID 138738043
(2,6-difluoro-4-pentylphenyl)-trimethylsilane
CID 15751979
2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane
CID 102071947
2-(difluoromethyl)-1,3-difluoro-5-heptylbenzene
CID 20653964
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane
CID 102071946
1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene
CID 18657028
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
CID 20654014
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-fluoro-4-pentylaniline
CID 146198864
5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran
CID 118358995
1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene
CID 21304347

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane (CID 67648574) is 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane is CCCCCc1cc(F)c(B2OCC(CC)CO2)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane?
The InChIKey is QOLIEMFMPPJJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BF2O2/c1-3-5-6-7-13-8-14(18)16(15(19)9-13)17-20-10-12(4-2)11-21-17/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane?
2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane has a molecular weight of 296.17 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-pentylphenyl)-5-ethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 67648574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).