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

C17H20BBrO2 — CID 56776826

IUPAC2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CBr)c3ccccc23)OC1(C)C
InChIInChI=1S/C17H20BBrO2/c1-16(2)17(3,4)21-18(20-16)15-10-9-12(11-19)13-7-5-6-8-14(13)15/h5-10H,11H2,1-4H3
InChIKeyYYPTWLZSCKVHCM-UHFFFAOYSA-N
MW347.06 g/mol
LogP4.03
Rot. Bonds2

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

2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 56776826) has the molecular formula C17H20BBrO2 and a molecular weight of 347.06 g/mol. Its IUPAC name is 2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID56776826
Molecular FormulaC17H20BBrO2
Molecular Weight347.06 g/mol
Exact Mass346.07
IUPAC Name2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CBr)c3ccccc23)OC1(C)C
InChIInChI=1S/C17H20BBrO2/c1-16(2)17(3,4)21-18(20-16)15-10-9-12(11-19)13-7-5-6-8-14(13)15/h5-10H,11H2,1-4H3
InChIKeyYYPTWLZSCKVHCM-UHFFFAOYSA-N
XLogP4.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.06
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate
CID 140797500
4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 140877116
2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153474188
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 22171326
3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 141292284
2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine
CID 145001752
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
N-(2-hydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 75486565
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 130141690
N-[[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methyl]aniline
CID 131735478

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 56776826) is 2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(CBr)c3ccccc23)OC1(C)C.
What is the InChIKey of 2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YYPTWLZSCKVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BBrO2/c1-16(2)17(3,4)21-18(20-16)15-10-9-12(11-19)13-7-5-6-8-14(13)15/h5-10H,11H2,1-4H3.
What are the key properties of 2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 347.06 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 56776826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).