(1S)-2-bromo-1-(4-tert-butylphenyl)ethanol

C12H17BrO — CID 83000693

IUPAC(1S)-2-bromo-1-(4-tert-butylphenyl)ethanol
SMILESCC(C)(C)c1ccc([C@H](O)CBr)cc1
InChIInChI=1S/C12H17BrO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,8H2,1-3H3/t11-/m1/s1
InChIKeyRQHWFOMSJXQMBQ-LLVKDONJSA-N
MW257.17 g/mol
LogP3.41
Rot. Bonds2

About (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol

(1S)-2-bromo-1-(4-tert-butylphenyl)ethanol (PubChem CID 83000693) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-bromo-1-(4-tert-butylphenyl)ethanol
PubChem CID83000693
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name(1S)-2-bromo-1-(4-tert-butylphenyl)ethanol
SMILESCC(C)(C)c1ccc([C@H](O)CBr)cc1
InChIInChI=1S/C12H17BrO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,8H2,1-3H3/t11-/m1/s1
InChIKeyRQHWFOMSJXQMBQ-LLVKDONJSA-N
XLogP3.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-tert-butylphenyl)ethanol
CID 79021934
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380
1-(4-tert-butylphenyl)propan-1-ol
CID 3279311
1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
CID 162348324
1-(4-tert-butylphenyl)pentan-1-ol
CID 22486867
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
1-(4-tert-butylphenyl)-3-trimethylsilylpropan-1-ol
CID 101386352
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
1-[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]propan-2-ol
CID 82313601
4-(4-tert-butylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65298089
(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
CID 171237596

Frequently Asked Questions

What is the IUPAC name of (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol?
The IUPAC name of (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol (CID 83000693) is (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol.
What is the SMILES notation for (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol?
The canonical SMILES for (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol is CC(C)(C)c1ccc([C@H](O)CBr)cc1.
What is the InChIKey of (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol?
The InChIKey is RQHWFOMSJXQMBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17BrO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol?
(1S)-2-bromo-1-(4-tert-butylphenyl)ethanol has a molecular weight of 257.17 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-bromo-1-(4-tert-butylphenyl)ethanol is sourced from PubChem (CID 83000693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).