[(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol

C13H16BrClO3 — CID 54162215

IUPAC[(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol
SMILESOC[C@@H]1CO[C@](CBr)(CCc2ccc(Cl)cc2)O1
InChIInChI=1S/C13H16BrClO3/c14-9-13(17-8-12(7-16)18-13)6-5-10-1-3-11(15)4-2-10/h1-4,12,16H,5-9H2/t12-,13-/m1/s1
InChIKeyOPFNPMHDICMZMQ-CHWSQXEVSA-N
MW335.63 g/mol
LogP2.77
Rot. Bonds5

About [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol

[(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 54162215) has the molecular formula C13H16BrClO3 and a molecular weight of 335.63 g/mol. Its IUPAC name is [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol
PubChem CID54162215
Molecular FormulaC13H16BrClO3
Molecular Weight335.63 g/mol
Exact Mass334.00
IUPAC Name[(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol
SMILESOC[C@@H]1CO[C@](CBr)(CCc2ccc(Cl)cc2)O1
InChIInChI=1S/C13H16BrClO3/c14-9-13(17-8-12(7-16)18-13)6-5-10-1-3-11(15)4-2-10/h1-4,12,16H,5-9H2/t12-,13-/m1/s1
InChIKeyOPFNPMHDICMZMQ-CHWSQXEVSA-N
XLogP2.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol (CID 54162215) is [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol is OC[C@@H]1CO[C@](CBr)(CCc2ccc(Cl)cc2)O1.
What is the InChIKey of [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is OPFNPMHDICMZMQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16BrClO3/c14-9-13(17-8-12(7-16)18-13)6-5-10-1-3-11(15)4-2-10/h1-4,12,16H,5-9H2/t12-,13-/m1/s1.
What are the key properties of [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol?
[(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 335.63 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 54162215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).