2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane

C14H17BrCl2O — CID 63953389

IUPAC2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
SMILESClc1ccc(C(Br)CCC2CCCCO2)cc1Cl
InChIInChI=1S/C14H17BrCl2O/c15-12(6-5-11-3-1-2-8-18-11)10-4-7-13(16)14(17)9-10/h4,7,9,11-12H,1-3,5-6,8H2
InChIKeyGKKSYJSURKJVBH-UHFFFAOYSA-N
MW352.10 g/mol
LogP5.78
Rot. Bonds4

About 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane

2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane (PubChem CID 63953389) has the molecular formula C14H17BrCl2O and a molecular weight of 352.10 g/mol. Its IUPAC name is 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane.

Molecular Properties

Compound Name2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
PubChem CID63953389
Molecular FormulaC14H17BrCl2O
Molecular Weight352.10 g/mol
Exact Mass349.98
IUPAC Name2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
SMILESClc1ccc(C(Br)CCC2CCCCO2)cc1Cl
InChIInChI=1S/C14H17BrCl2O/c15-12(6-5-11-3-1-2-8-18-11)10-4-7-13(16)14(17)9-10/h4,7,9,11-12H,1-3,5-6,8H2
InChIKeyGKKSYJSURKJVBH-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.10
LogP ≤ 55.78
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

2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxane
CID 63952188
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
CID 63953795
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
CID 63951386
5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294488
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
CID 65158117
6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 65158312
2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile
CID 63952950
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
CID 65158164
1-(3-chloro-4-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65167485
2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane
CID 102836770

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane?
The IUPAC name of 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane (CID 63953389) is 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane.
What is the SMILES notation for 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane?
The canonical SMILES for 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane is Clc1ccc(C(Br)CCC2CCCCO2)cc1Cl.
What is the InChIKey of 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane?
The InChIKey is GKKSYJSURKJVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrCl2O/c15-12(6-5-11-3-1-2-8-18-11)10-4-7-13(16)14(17)9-10/h4,7,9,11-12H,1-3,5-6,8H2.
What are the key properties of 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane?
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane has a molecular weight of 352.10 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane is sourced from PubChem (CID 63953389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).