1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene

C15H21Br — CID 23425342

IUPAC1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene
SMILESCc1ccc([C@]2(C)CC[C@@H](Br)C2(C)C)cc1
InChIInChI=1S/C15H21Br/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13H,9-10H2,1-4H3/t13-,15+/m1/s1
InChIKeyKORKIDZADLJCNH-HIFRSBDPSA-N
MW281.24 g/mol
LogP4.84
Rot. Bonds1

About 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene

1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene (PubChem CID 23425342) has the molecular formula C15H21Br and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene
PubChem CID23425342
Molecular FormulaC15H21Br
Molecular Weight281.24 g/mol
Exact Mass280.08
IUPAC Name1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene
SMILESCc1ccc([C@]2(C)CC[C@@H](Br)C2(C)C)cc1
InChIInChI=1S/C15H21Br/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13H,9-10H2,1-4H3/t13-,15+/m1/s1
InChIKeyKORKIDZADLJCNH-HIFRSBDPSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene?
The IUPAC name of 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene (CID 23425342) is 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene?
The canonical SMILES for 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene is Cc1ccc([C@]2(C)CC[C@@H](Br)C2(C)C)cc1.
What is the InChIKey of 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene?
The InChIKey is KORKIDZADLJCNH-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H21Br/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13H,9-10H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene?
1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene has a molecular weight of 281.24 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-4-methylbenzene is sourced from PubChem (CID 23425342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).