1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol

C12H14BrClO3 — CID 67932133

IUPAC1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol
SMILESCC(O)C1COC(CBr)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H14BrClO3/c1-8(15)11-6-16-12(7-13,17-11)9-2-4-10(14)5-3-9/h2-5,8,11,15H,6-7H2,1H3
InChIKeyRJAOZUIMVLLLJF-UHFFFAOYSA-N
MW321.60 g/mol
LogP2.68
Rot. Bonds3

About 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol

1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol (PubChem CID 67932133) has the molecular formula C12H14BrClO3 and a molecular weight of 321.60 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol
PubChem CID67932133
Molecular FormulaC12H14BrClO3
Molecular Weight321.60 g/mol
Exact Mass319.98
IUPAC Name1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol
SMILESCC(O)C1COC(CBr)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H14BrClO3/c1-8(15)11-6-16-12(7-13,17-11)9-2-4-10(14)5-3-9/h2-5,8,11,15H,6-7H2,1H3
InChIKeyRJAOZUIMVLLLJF-UHFFFAOYSA-N
XLogP2.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane
CID 154098412
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
CID 58526666
2-(3-bromopropyl)-2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolane
CID 20547868
(2R,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane
CID 125479934
(2S,4R)-2-(bromomethyl)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,3-dioxolane
CID 125479930
2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane
CID 19737408
4-[4-[4-[4-[[(2R,4R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-butan-2-yl-1,2,4-triazol-3-one
CID 22861431
(2S,4R)-2-(bromomethyl)-4-(4-bromophenyl)-2-phenyl-1,3-dioxolane
CID 124638133
4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane
CID 82026798
(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid
CID 11279723

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol (CID 67932133) is 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol is CC(O)C1COC(CBr)(c2ccc(Cl)cc2)O1.
What is the InChIKey of 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol?
The InChIKey is RJAOZUIMVLLLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO3/c1-8(15)11-6-16-12(7-13,17-11)9-2-4-10(14)5-3-9/h2-5,8,11,15H,6-7H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol?
1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol has a molecular weight of 321.60 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 67932133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).