2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol

C15H21BrO — CID 163191622

IUPAC2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol
SMILESCc1ccc([C@]2(C)CC[C@H](Br)C2(C)C)c(O)c1
InChIInChI=1S/C15H21BrO/c1-10-5-6-11(12(17)9-10)15(4)8-7-13(16)14(15,2)3/h5-6,9,13,17H,7-8H2,1-4H3/t13-,15-/m0/s1
InChIKeyHJQZIFQFOBJTQT-ZFWWWQNUSA-N
MW297.24 g/mol
LogP4.54
Rot. Bonds1

About 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol

2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol (PubChem CID 163191622) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol
PubChem CID163191622
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol
SMILESCc1ccc([C@]2(C)CC[C@H](Br)C2(C)C)c(O)c1
InChIInChI=1S/C15H21BrO/c1-10-5-6-11(12(17)9-10)15(4)8-7-13(16)14(15,2)3/h5-6,9,13,17H,7-8H2,1-4H3/t13-,15-/m0/s1
InChIKeyHJQZIFQFOBJTQT-ZFWWWQNUSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol?
The IUPAC name of 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol (CID 163191622) is 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol.
What is the SMILES notation for 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol?
The canonical SMILES for 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol is Cc1ccc([C@]2(C)CC[C@H](Br)C2(C)C)c(O)c1.
What is the InChIKey of 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol?
The InChIKey is HJQZIFQFOBJTQT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21BrO/c1-10-5-6-11(12(17)9-10)15(4)8-7-13(16)14(15,2)3/h5-6,9,13,17H,7-8H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol?
2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol has a molecular weight of 297.24 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol is sourced from PubChem (CID 163191622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).