5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane

C16H22BrClO — CID 116525232

IUPAC5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(CC(CBr)Cc2cccc(Cl)c2)O1
InChIInChI=1S/C16H22BrClO/c1-16(2)7-6-15(19-16)10-13(11-17)8-12-4-3-5-14(18)9-12/h3-5,9,13,15H,6-8,10-11H2,1-2H3
InChIKeyQAABUHFQMJAEJN-UHFFFAOYSA-N
MW345.71 g/mol
LogP5.24
Rot. Bonds5

About 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane

5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane (PubChem CID 116525232) has the molecular formula C16H22BrClO and a molecular weight of 345.71 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane
PubChem CID116525232
Molecular FormulaC16H22BrClO
Molecular Weight345.71 g/mol
Exact Mass344.05
IUPAC Name5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(CC(CBr)Cc2cccc(Cl)c2)O1
InChIInChI=1S/C16H22BrClO/c1-16(2)7-6-15(19-16)10-13(11-17)8-12-4-3-5-14(18)9-12/h3-5,9,13,15H,6-8,10-11H2,1-2H3
InChIKeyQAABUHFQMJAEJN-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.71
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,2-dimethyloxolane
CID 116525233
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane
CID 116525234
2-[(3-chlorophenyl)methyl]-3-(5-methyloxolan-2-yl)propan-1-ol
CID 103142480
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
2-[(4-bromophenyl)methyl]-3-(5,5-dimethyloxolan-2-yl)propan-1-amine
CID 116523527
2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane
CID 102902178
5-(3-bromo-2-phenylpropyl)-2,2-dimethyloxolane
CID 116525226
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
1-(4-bromophenyl)-3-(5,5-dimethyloxolan-2-yl)propan-2-amine
CID 116524948
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
CID 66042924
2-(3-chlorophenyl)-1-(4,4-dimethylcyclohexyl)ethanol
CID 65389818
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane?
The IUPAC name of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane (CID 116525232) is 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane is CC1(C)CCC(CC(CBr)Cc2cccc(Cl)c2)O1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane?
The InChIKey is QAABUHFQMJAEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO/c1-16(2)7-6-15(19-16)10-13(11-17)8-12-4-3-5-14(18)9-12/h3-5,9,13,15H,6-8,10-11H2,1-2H3.
What are the key properties of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane?
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane has a molecular weight of 345.71 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane is sourced from PubChem (CID 116525232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).