(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

C12H16BBrO2 — CID 99770919

IUPAC(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESC[C@H]1CC(C)(C)OB(c2ccc(Br)cc2)O1
InChIInChI=1S/C12H16BBrO2/c1-9-8-12(2,3)16-13(15-9)10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3/t9-/m0/s1
InChIKeyPRUASQKAECKLGK-VIFPVBQESA-N
MW282.97 g/mol
LogP2.75
Rot. Bonds1

About (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 99770919) has the molecular formula C12H16BBrO2 and a molecular weight of 282.97 g/mol. Its IUPAC name is (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID99770919
Molecular FormulaC12H16BBrO2
Molecular Weight282.97 g/mol
Exact Mass282.04
IUPAC Name(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESC[C@H]1CC(C)(C)OB(c2ccc(Br)cc2)O1
InChIInChI=1S/C12H16BBrO2/c1-9-8-12(2,3)16-13(15-9)10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3/t9-/m0/s1
InChIKeyPRUASQKAECKLGK-VIFPVBQESA-N
XLogP2.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.97
LogP ≤ 52.75
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

4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
CID 102388521
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
CID 142287000
methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 102388518
(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane
CID 99770914
2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol
CID 53433612
(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866428
(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866417
azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
CID 159565989
2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 102592405
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53433633
2,4,4,6-tetramethyl-1,3,2-dioxaborinane
CID 537474
2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987170

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (CID 99770919) is (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is C[C@H]1CC(C)(C)OB(c2ccc(Br)cc2)O1.
What is the InChIKey of (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is PRUASQKAECKLGK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BBrO2/c1-9-8-12(2,3)16-13(15-9)10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane has a molecular weight of 282.97 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 99770919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).