2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane

C15H27Br — CID 79550170

IUPAC2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane
SMILESCC(C)(C)C(Br)CCCC1CC2CCC1C2
InChIInChI=1S/C15H27Br/c1-15(2,3)14(16)6-4-5-12-9-11-7-8-13(12)10-11/h11-14H,4-10H2,1-3H3
InChIKeyZCPPNLZTSJTQOX-UHFFFAOYSA-N
MW287.28 g/mol
LogP5.40
Rot. Bonds4

About 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane

2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane (PubChem CID 79550170) has the molecular formula C15H27Br and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane
PubChem CID79550170
Molecular FormulaC15H27Br
Molecular Weight287.28 g/mol
Exact Mass286.13
IUPAC Name2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane
SMILESCC(C)(C)C(Br)CCCC1CC2CCC1C2
InChIInChI=1S/C15H27Br/c1-15(2,3)14(16)6-4-5-12-9-11-7-8-13(12)10-11/h11-14H,4-10H2,1-3H3
InChIKeyZCPPNLZTSJTQOX-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.28
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bicyclo[2.2.1]heptanyl)-N,2-dimethylhexan-3-amine
CID 79550883
(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane
CID 177495846
N-[3-(2-bicyclo[2.2.1]heptanyl)propyl]-2-methylpropan-2-amine
CID 79563092
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane
CID 79563064
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane
CID 91137531
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]propan-2-amine
CID 43163798
(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane
CID 12625652
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
2-(2-bicyclo[2.2.1]heptanylmethyl)-3,3-dimethylbutanoic acid
CID 83139469

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane (CID 79550170) is 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane is CC(C)(C)C(Br)CCCC1CC2CCC1C2.
What is the InChIKey of 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane?
The InChIKey is ZCPPNLZTSJTQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27Br/c1-15(2,3)14(16)6-4-5-12-9-11-7-8-13(12)10-11/h11-14H,4-10H2,1-3H3.
What are the key properties of 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane?
2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane has a molecular weight of 287.28 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 79550170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).