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

C13H16BrClO — CID 63014760

IUPAC3-[2-(3-bromophenyl)-1-chloroethyl]oxane
SMILESClC(Cc1cccc(Br)c1)C1CCCOC1
InChIInChI=1S/C13H16BrClO/c14-12-5-1-3-10(7-12)8-13(15)11-4-2-6-16-9-11/h1,3,5,7,11,13H,2,4,6,8-9H2
InChIKeyYGWIMWGEXNLIMN-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.03
Rot. Bonds3

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

3-[2-(3-bromophenyl)-1-chloroethyl]oxane (PubChem CID 63014760) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-1-chloroethyl]oxane.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-1-chloroethyl]oxane
PubChem CID63014760
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name3-[2-(3-bromophenyl)-1-chloroethyl]oxane
SMILESClC(Cc1cccc(Br)c1)C1CCCOC1
InChIInChI=1S/C13H16BrClO/c14-12-5-1-3-10(7-12)8-13(15)11-4-2-6-16-9-11/h1,3,5,7,11,13H,2,4,6,8-9H2
InChIKeyYGWIMWGEXNLIMN-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
4-[2-(3-bromophenyl)-1-chloroethyl]oxane
CID 63016306
2-(3-bromophenyl)-1-cycloheptylethanol
CID 63519836
1-bromo-3-[2-chloro-2-(2-methylcyclopentyl)ethyl]benzene
CID 107183607
1-bromo-3-(2-chloro-3-cyclopentylpropyl)benzene
CID 63542179
[1-bromo-2-(3-bromophenyl)ethyl]cycloheptane
CID 63531421
2-[2-(3-bromophenyl)-1-chloroethyl]adamantane
CID 81100754
N-[(3-bromophenyl)methyl]oxepan-4-amine
CID 65081407
[2-(3-bromophenyl)-1-cyclobutylethyl]hydrazine
CID 105202856
2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane
CID 66048360
3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane
CID 63015882
2-(5-bromo-3-pyridinyl)-1-(oxan-3-yl)ethanamine
CID 104802475

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-1-chloroethyl]oxane?
The IUPAC name of 3-[2-(3-bromophenyl)-1-chloroethyl]oxane (CID 63014760) is 3-[2-(3-bromophenyl)-1-chloroethyl]oxane.
What is the SMILES notation for 3-[2-(3-bromophenyl)-1-chloroethyl]oxane?
The canonical SMILES for 3-[2-(3-bromophenyl)-1-chloroethyl]oxane is ClC(Cc1cccc(Br)c1)C1CCCOC1.
What is the InChIKey of 3-[2-(3-bromophenyl)-1-chloroethyl]oxane?
The InChIKey is YGWIMWGEXNLIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c14-12-5-1-3-10(7-12)8-13(15)11-4-2-6-16-9-11/h1,3,5,7,11,13H,2,4,6,8-9H2.
What are the key properties of 3-[2-(3-bromophenyl)-1-chloroethyl]oxane?
3-[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 3-[2-(3-bromophenyl)-1-chloroethyl]oxane is sourced from PubChem (CID 63014760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).