4-[3-bromo-2-(4-bromophenyl)propyl]oxane

C14H18Br2O — CID 79435273

IUPAC4-[3-bromo-2-(4-bromophenyl)propyl]oxane
SMILESBrCC(CC1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H18Br2O/c15-10-13(9-11-5-7-17-8-6-11)12-1-3-14(16)4-2-12/h1-4,11,13H,5-10H2
InChIKeyVMACPRRGNONQBT-UHFFFAOYSA-N
MW362.11 g/mol
LogP4.74
Rot. Bonds4

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

4-[3-bromo-2-(4-bromophenyl)propyl]oxane (PubChem CID 79435273) has the molecular formula C14H18Br2O and a molecular weight of 362.11 g/mol. Its IUPAC name is 4-[3-bromo-2-(4-bromophenyl)propyl]oxane.

Molecular Properties

Compound Name4-[3-bromo-2-(4-bromophenyl)propyl]oxane
PubChem CID79435273
Molecular FormulaC14H18Br2O
Molecular Weight362.11 g/mol
Exact Mass359.97
IUPAC Name4-[3-bromo-2-(4-bromophenyl)propyl]oxane
SMILESBrCC(CC1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H18Br2O/c15-10-13(9-11-5-7-17-8-6-11)12-1-3-14(16)4-2-12/h1-4,11,13H,5-10H2
InChIKeyVMACPRRGNONQBT-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 54.74
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

4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane
CID 66041693
4-[3-bromo-2-(3-methylphenyl)propyl]oxane
CID 79423563
4-[3-bromo-2-(2-fluorophenyl)propyl]oxane
CID 79455156
1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol
CID 66054289
N-[(1S)-1-(4-bromophenyl)ethyl]oxan-4-amine
CID 81354361
N-[2-(3-bromophenyl)-3-(oxan-4-yl)propyl]cyclopropanamine
CID 79442605
4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane
CID 79456086
(1S)-1-(4-bromophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171219224
2-(4-bromophenyl)-3-(3,3-difluorocyclopentyl)propan-1-ol
CID 114225420
1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine
CID 114905994
1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene
CID 58276340
1-bromo-4-(2-bromo-1-cyclohexylethyl)benzene
CID 82946371

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(4-bromophenyl)propyl]oxane?
The IUPAC name of 4-[3-bromo-2-(4-bromophenyl)propyl]oxane (CID 79435273) is 4-[3-bromo-2-(4-bromophenyl)propyl]oxane.
What is the SMILES notation for 4-[3-bromo-2-(4-bromophenyl)propyl]oxane?
The canonical SMILES for 4-[3-bromo-2-(4-bromophenyl)propyl]oxane is BrCC(CC1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-[3-bromo-2-(4-bromophenyl)propyl]oxane?
The InChIKey is VMACPRRGNONQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O/c15-10-13(9-11-5-7-17-8-6-11)12-1-3-14(16)4-2-12/h1-4,11,13H,5-10H2.
What are the key properties of 4-[3-bromo-2-(4-bromophenyl)propyl]oxane?
4-[3-bromo-2-(4-bromophenyl)propyl]oxane has a molecular weight of 362.11 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(4-bromophenyl)propyl]oxane is sourced from PubChem (CID 79435273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).