2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H34BFO2 — CID 155733776

IUPAC2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C21H34BFO2/c1-6-7-8-9-10-11-12-14-17-15-13-16-18(19(17)23)22-24-20(2,3)21(4,5)25-22/h13,15-16H,6-12,14H2,1-5H3
InChIKeyQIOJYONYMGGCNF-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.42
Rot. Bonds9

About 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155733776) has the molecular formula C21H34BFO2 and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155733776
Molecular FormulaC21H34BFO2
Molecular Weight348.31 g/mol
Exact Mass348.26
IUPAC Name2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C21H34BFO2/c1-6-7-8-9-10-11-12-14-17-15-13-16-18(19(17)23)22-24-20(2,3)21(4,5)25-22/h13,15-16H,6-12,14H2,1-5H3
InChIKeyQIOJYONYMGGCNF-UHFFFAOYSA-N
XLogP5.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.42
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'}

Analyze 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
CID 75487274
2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86810536
1-bromo-2-fluoro-3-octylbenzene
CID 155052803
2-[4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169036257
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181
2-(3-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11313863
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155733776) is 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QIOJYONYMGGCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BFO2/c1-6-7-8-9-10-11-12-14-17-15-13-16-18(19(17)23)22-24-20(2,3)21(4,5)25-22/h13,15-16H,6-12,14H2,1-5H3.
What are the key properties of 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 348.31 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155733776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).