2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H21BF2O2 — CID 153474188

IUPAC2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3c(F)cccc3F)c3ccccc23)OC1(C)C
InChIInChI=1S/C22H21BF2O2/c1-21(2)22(3,4)27-23(26-21)17-13-12-16(14-8-5-6-9-15(14)17)20-18(24)10-7-11-19(20)25/h5-13H,1-4H3
InChIKeyBLBXZPJFQUBRRC-UHFFFAOYSA-N
MW366.22 g/mol
LogP5.08
Rot. Bonds2

About 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 153474188) has the molecular formula C22H21BF2O2 and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID153474188
Molecular FormulaC22H21BF2O2
Molecular Weight366.22 g/mol
Exact Mass366.16
IUPAC Name2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3c(F)cccc3F)c3ccccc23)OC1(C)C
InChIInChI=1S/C22H21BF2O2/c1-21(2)22(3,4)27-23(26-21)17-13-12-16(14-8-5-6-9-15(14)17)20-18(24)10-7-11-19(20)25/h5-13H,1-4H3
InChIKeyBLBXZPJFQUBRRC-UHFFFAOYSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.22
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155645850
4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 140877116
[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-trimethylsilane
CID 167737077
2-(6-fluorodibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170931267
4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane
CID 59523750
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776826
4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
CID 149018702
5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 123757755
2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine
CID 145001752
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline
CID 148867825
N-(2-hydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 75486565

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 153474188) is 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3c(F)cccc3F)c3ccccc23)OC1(C)C.
What is the InChIKey of 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BLBXZPJFQUBRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BF2O2/c1-21(2)22(3,4)27-23(26-21)17-13-12-16(14-8-5-6-9-15(14)17)20-18(24)10-7-11-19(20)25/h5-13H,1-4H3.
What are the key properties of 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 366.22 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 153474188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).