bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

C20H34BBr — CID 71311353

IUPACbromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCC1[C@@H](B(Br)[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H34BBr/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3/t11-,12?,13+,14+,15-,16-,17-,18-/m0/s1
InChIKeyFKBAVEASVZAXFW-XRSIQOTJSA-N
MW365.21 g/mol
LogP6.52
Rot. Bonds2

About bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 71311353) has the molecular formula C20H34BBr and a molecular weight of 365.21 g/mol. Its IUPAC name is bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

Compound Namebromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
PubChem CID71311353
Molecular FormulaC20H34BBr
Molecular Weight365.21 g/mol
Exact Mass364.19
IUPAC Namebromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCC1[C@@H](B(Br)[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H34BBr/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3/t11-,12?,13+,14+,15-,16-,17-,18-/m0/s1
InChIKeyFKBAVEASVZAXFW-XRSIQOTJSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.21
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The IUPAC name of bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 71311353) is bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.
What is the SMILES notation for bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The canonical SMILES for bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is CC1[C@@H](B(Br)[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The InChIKey is FKBAVEASVZAXFW-XRSIQOTJSA-N. The full InChI is InChI=1S/C20H34BBr/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3/t11-,12?,13+,14+,15-,16-,17-,18-/m0/s1.
What are the key properties of bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 365.21 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 71311353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).