4-[2-(3-bromophenyl)-1-chloroethyl]oxane

C13H16BrClO — CID 63016306

IUPAC4-[2-(3-bromophenyl)-1-chloroethyl]oxane
SMILESClC(Cc1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C13H16BrClO/c14-12-3-1-2-10(8-12)9-13(15)11-4-6-16-7-5-11/h1-3,8,11,13H,4-7,9H2
InChIKeyZHZQZYOZRGDIJE-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.03
Rot. Bonds3

About 4-[2-(3-bromophenyl)-1-chloroethyl]oxane

4-[2-(3-bromophenyl)-1-chloroethyl]oxane (PubChem CID 63016306) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)-1-chloroethyl]oxane.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)-1-chloroethyl]oxane
PubChem CID63016306
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name4-[2-(3-bromophenyl)-1-chloroethyl]oxane
SMILESClC(Cc1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C13H16BrClO/c14-12-3-1-2-10(8-12)9-13(15)11-4-6-16-7-5-11/h1-3,8,11,13H,4-7,9H2
InChIKeyZHZQZYOZRGDIJE-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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-[2-(3-bromophenyl)-1-chloroethyl]oxolane
CID 63016850
3-[2-(3-bromophenyl)-1-chloroethyl]oxane
CID 63014760
N-[2-(3-bromophenyl)-1-(oxan-4-yl)ethyl]propan-1-amine
CID 62907601
1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine
CID 62600989
1-bromo-3-[2-chloro-2-(2-methylcyclopentyl)ethyl]benzene
CID 107183607
4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane
CID 63017396
1-bromo-3-(2-chloro-3-cyclopentylpropyl)benzene
CID 63542179
1-chloro-3-(2-chloro-2-cyclopropylethyl)benzene
CID 63016501
2-[2-(3-bromophenyl)-1-chloroethyl]adamantane
CID 81100754
1-(2-chloro-2-cyclopropylethyl)-3-methylbenzene
CID 63017026
1-(2-chloro-2-cyclopropylethyl)-3-fluorobenzene
CID 63015907
2-(3-bromophenyl)-1-cycloheptylethanol
CID 63519836

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)-1-chloroethyl]oxane?
The IUPAC name of 4-[2-(3-bromophenyl)-1-chloroethyl]oxane (CID 63016306) is 4-[2-(3-bromophenyl)-1-chloroethyl]oxane.
What is the SMILES notation for 4-[2-(3-bromophenyl)-1-chloroethyl]oxane?
The canonical SMILES for 4-[2-(3-bromophenyl)-1-chloroethyl]oxane is ClC(Cc1cccc(Br)c1)C1CCOCC1.
What is the InChIKey of 4-[2-(3-bromophenyl)-1-chloroethyl]oxane?
The InChIKey is ZHZQZYOZRGDIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c14-12-3-1-2-10(8-12)9-13(15)11-4-6-16-7-5-11/h1-3,8,11,13H,4-7,9H2.
What are the key properties of 4-[2-(3-bromophenyl)-1-chloroethyl]oxane?
4-[2-(3-bromophenyl)-1-chloroethyl]oxane has a molecular weight of 303.63 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)-1-chloroethyl]oxane is sourced from PubChem (CID 63016306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).