(1R)-1-(1-adamantyl)-2-bromoethanol

C12H19BrO — CID 10106600

IUPAC(1R)-1-(1-adamantyl)-2-bromoethanol
SMILESO[C@@H](CBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7H2/t8?,9?,10?,11-,12?/m0/s1
InChIKeyJOPAFDSOJPEXPK-CRCJWISWSA-N
MW259.19 g/mol
LogP2.96
Rot. Bonds2

About (1R)-1-(1-adamantyl)-2-bromoethanol

(1R)-1-(1-adamantyl)-2-bromoethanol (PubChem CID 10106600) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is (1R)-1-(1-adamantyl)-2-bromoethanol.

Molecular Properties

Compound Name(1R)-1-(1-adamantyl)-2-bromoethanol
PubChem CID10106600
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name(1R)-1-(1-adamantyl)-2-bromoethanol
SMILESO[C@@H](CBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7H2/t8?,9?,10?,11-,12?/m0/s1
InChIKeyJOPAFDSOJPEXPK-CRCJWISWSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 52.96
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 (1R)-1-(1-adamantyl)-2-bromoethanol?
The IUPAC name of (1R)-1-(1-adamantyl)-2-bromoethanol (CID 10106600) is (1R)-1-(1-adamantyl)-2-bromoethanol.
What is the SMILES notation for (1R)-1-(1-adamantyl)-2-bromoethanol?
The canonical SMILES for (1R)-1-(1-adamantyl)-2-bromoethanol is O[C@@H](CBr)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1R)-1-(1-adamantyl)-2-bromoethanol?
The InChIKey is JOPAFDSOJPEXPK-CRCJWISWSA-N. The full InChI is InChI=1S/C12H19BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7H2/t8?,9?,10?,11-,12?/m0/s1.
What are the key properties of (1R)-1-(1-adamantyl)-2-bromoethanol?
(1R)-1-(1-adamantyl)-2-bromoethanol has a molecular weight of 259.19 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-adamantyl)-2-bromoethanol is sourced from PubChem (CID 10106600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).