dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane

C12H21BCl2 — CID 134978873

IUPACdichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCC(C)[C@@H]1[C@H]2C[C@@H](C[C@H]1B(Cl)Cl)C2(C)C
InChIInChI=1S/C12H21BCl2/c1-7(2)11-9-5-8(12(9,3)4)6-10(11)13(14)15/h7-11H,5-6H2,1-4H3/t8-,9+,10+,11+/m0/s1
InChIKeyZSHPCQCWJASMRS-LNFKQOIKSA-N
MW247.02 g/mol
LogP4.66
Rot. Bonds2

About dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane

dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 134978873) has the molecular formula C12H21BCl2 and a molecular weight of 247.02 g/mol. Its IUPAC name is dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

Compound Namedichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane
PubChem CID134978873
Molecular FormulaC12H21BCl2
Molecular Weight247.02 g/mol
Exact Mass246.11
IUPAC Namedichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCC(C)[C@@H]1[C@H]2C[C@@H](C[C@H]1B(Cl)Cl)C2(C)C
InChIInChI=1S/C12H21BCl2/c1-7(2)11-9-5-8(12(9,3)4)6-10(11)13(14)15/h7-11H,5-6H2,1-4H3/t8-,9+,10+,11+/m0/s1
InChIKeyZSHPCQCWJASMRS-LNFKQOIKSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.02
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;3,6,6-trimethyl-2-propan-2-ylbicyclo[3.1.1]heptane
CID 163598600
CID 10450064
CID 10450064
chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
CID 90207888
3-methylbutan-2-yl-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 135048539
1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 172676182
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 162405466
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
(1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium
CID 161036443
(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
CID 157194003
methoxy-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 124762137
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788

Frequently Asked Questions

What is the IUPAC name of dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane?
The IUPAC name of dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane (CID 134978873) is dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane.
What is the SMILES notation for dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane?
The canonical SMILES for dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane is CC(C)[C@@H]1[C@H]2C[C@@H](C[C@H]1B(Cl)Cl)C2(C)C.
What is the InChIKey of dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane?
The InChIKey is ZSHPCQCWJASMRS-LNFKQOIKSA-N. The full InChI is InChI=1S/C12H21BCl2/c1-7(2)11-9-5-8(12(9,3)4)6-10(11)13(14)15/h7-11H,5-6H2,1-4H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane?
dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 247.02 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 134978873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).