(1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol

C16H12BrClO — CID 125463756

IUPAC(1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol
SMILESO[C@H](CBr)c1cc2cccc(Cl)c2c2ccccc12
InChIInChI=1S/C16H12BrClO/c17-9-15(19)13-8-10-4-3-7-14(18)16(10)12-6-2-1-5-11(12)13/h1-8,15,19H,9H2/t15-/m1/s1
InChIKeyWAGNVVWXMBEMJJ-OAHLLOKOSA-N
MW335.63 g/mol
LogP5.07
Rot. Bonds2

About (1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol

(1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol (PubChem CID 125463756) has the molecular formula C16H12BrClO and a molecular weight of 335.63 g/mol. Its IUPAC name is (1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol
PubChem CID125463756
Molecular FormulaC16H12BrClO
Molecular Weight335.63 g/mol
Exact Mass333.98
IUPAC Name(1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol
SMILESO[C@H](CBr)c1cc2cccc(Cl)c2c2ccccc12
InChIInChI=1S/C16H12BrClO/c17-9-15(19)13-8-10-4-3-7-14(18)16(10)12-6-2-1-5-11(12)13/h1-8,15,19H,9H2/t15-/m1/s1
InChIKeyWAGNVVWXMBEMJJ-OAHLLOKOSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol?
The IUPAC name of (1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol (CID 125463756) is (1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol.
What is the SMILES notation for (1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol?
The canonical SMILES for (1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol is O[C@H](CBr)c1cc2cccc(Cl)c2c2ccccc12.
What is the InChIKey of (1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol?
The InChIKey is WAGNVVWXMBEMJJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12BrClO/c17-9-15(19)13-8-10-4-3-7-14(18)16(10)12-6-2-1-5-11(12)13/h1-8,15,19H,9H2/t15-/m1/s1.
What are the key properties of (1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol?
(1S)-2-bromo-1-(4-chlorophenanthren-9-yl)ethanol has a molecular weight of 335.63 g/mol, XLogP of 5.07, 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-chlorophenanthren-9-yl)ethanol is sourced from PubChem (CID 125463756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).