trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol

C13H17BrO2 — CID 102732682

IUPACtrans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol
SMILESCc1cc(O[C@H]2CCCC[C@@H]2O)ccc1Br
InChIInChI=1S/C13H17BrO2/c1-9-8-10(6-7-11(9)14)16-13-5-3-2-4-12(13)15/h6-8,12-13,15H,2-5H2,1H3/t12-,13-/m0/s1
InChIKeyXFSIVASZFBHNQM-STQMWFEESA-N
MW285.18 g/mol
LogP3.44
Rot. Bonds2

About trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol

trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol (PubChem CID 102732682) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol
PubChem CID102732682
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Nametrans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol
SMILESCc1cc(O[C@H]2CCCC[C@@H]2O)ccc1Br
InChIInChI=1S/C13H17BrO2/c1-9-8-10(6-7-11(9)14)16-13-5-3-2-4-12(13)15/h6-8,12-13,15H,2-5H2,1H3/t12-,13-/m0/s1
InChIKeyXFSIVASZFBHNQM-STQMWFEESA-N
XLogP3.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol (CID 102732682) is trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol is Cc1cc(O[C@H]2CCCC[C@@H]2O)ccc1Br.
What is the InChIKey of trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol?
The InChIKey is XFSIVASZFBHNQM-STQMWFEESA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9-8-10(6-7-11(9)14)16-13-5-3-2-4-12(13)15/h6-8,12-13,15H,2-5H2,1H3/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol?
trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol has a molecular weight of 285.18 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-bromo-3-methylphenoxy)cyclohexan-1-ol is sourced from PubChem (CID 102732682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).