3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane

C13H16BrClO — CID 63015468

IUPAC3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane
SMILESClc1ccc(CC(Br)C2CCCOC2)cc1
InChIInChI=1S/C13H16BrClO/c14-13(11-2-1-7-16-9-11)8-10-3-5-12(15)6-4-10/h3-6,11,13H,1-2,7-9H2
InChIKeyDMKBPLLFZUTLKG-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.07
Rot. Bonds3

About 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane

3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane (PubChem CID 63015468) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane.

Molecular Properties

Compound Name3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane
PubChem CID63015468
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane
SMILESClc1ccc(CC(Br)C2CCCOC2)cc1
InChIInChI=1S/C13H16BrClO/c14-13(11-2-1-7-16-9-11)8-10-3-5-12(15)6-4-10/h3-6,11,13H,1-2,7-9H2
InChIKeyDMKBPLLFZUTLKG-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.07
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

3-[1-bromo-2-(4-methylphenyl)ethyl]oxane
CID 63015823
2-(4-chlorophenyl)-N-ethyl-1-(oxan-3-yl)ethanamine
CID 63015076
3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane
CID 63045119
3-(1-bromo-2-phenylethyl)oxolane
CID 63018732
4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane
CID 114823010
1-(oxan-3-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 65331960
3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
CID 64904597
1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-4-chlorobenzene
CID 107003135
2-(4-chlorophenyl)sulfanyl-N-methyl-1-(oxan-3-yl)ethanamine
CID 107136522
2-(4-tert-butylphenyl)-1-(oxan-3-yl)ethanamine
CID 65331958
2-(4-chlorophenoxy)-N-methyl-1-(oxan-3-yl)ethanamine
CID 107139197
1-[2-bromo-2-(2-methylcyclopropyl)ethyl]-4-chlorobenzene
CID 63542272

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane?
The IUPAC name of 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane (CID 63015468) is 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane.
What is the SMILES notation for 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane?
The canonical SMILES for 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane is Clc1ccc(CC(Br)C2CCCOC2)cc1.
What is the InChIKey of 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane?
The InChIKey is DMKBPLLFZUTLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c14-13(11-2-1-7-16-9-11)8-10-3-5-12(15)6-4-10/h3-6,11,13H,1-2,7-9H2.
What are the key properties of 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane?
3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane has a molecular weight of 303.63 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane is sourced from PubChem (CID 63015468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).