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

C12H14BrClO — CID 63016850

IUPAC3-[2-(3-bromophenyl)-1-chloroethyl]oxolane
SMILESClC(Cc1cccc(Br)c1)C1CCOC1
InChIInChI=1S/C12H14BrClO/c13-11-3-1-2-9(6-11)7-12(14)10-4-5-15-8-10/h1-3,6,10,12H,4-5,7-8H2
InChIKeyXMIXELSHAFDKSB-UHFFFAOYSA-N
MW289.60 g/mol
LogP3.64
Rot. Bonds3

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

3-[2-(3-bromophenyl)-1-chloroethyl]oxolane (PubChem CID 63016850) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-1-chloroethyl]oxolane.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-1-chloroethyl]oxolane
PubChem CID63016850
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name3-[2-(3-bromophenyl)-1-chloroethyl]oxolane
SMILESClC(Cc1cccc(Br)c1)C1CCOC1
InChIInChI=1S/C12H14BrClO/c13-11-3-1-2-9(6-11)7-12(14)10-4-5-15-8-10/h1-3,6,10,12H,4-5,7-8H2
InChIKeyXMIXELSHAFDKSB-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 53.64
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]oxane
CID 63014760
4-[2-(3-bromophenyl)-1-chloroethyl]oxane
CID 63016306
3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane
CID 63015882
2-[2-(3-bromophenyl)-1-chloroethyl]adamantane
CID 81100754
1-bromo-3-[2-chloro-2-(2-methylcyclopentyl)ethyl]benzene
CID 107183607
N-[2-(3-bromophenyl)-1-(oxan-4-yl)ethyl]propan-1-amine
CID 62907601
1-bromo-3-(2-chloro-3-cyclopentylpropyl)benzene
CID 63542179
1-(3-bromophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine
CID 62600989
2-(3-bromophenyl)-1-cycloheptylethanol
CID 63519836
3-(1-bromo-2-phenylethyl)oxolane
CID 63018732
3-bromo-N-[1-(oxolan-3-yl)propyl]aniline
CID 115916687
2-(3-methylphenyl)-1-(oxolan-3-yl)ethanol
CID 63018675

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-1-chloroethyl]oxolane?
The IUPAC name of 3-[2-(3-bromophenyl)-1-chloroethyl]oxolane (CID 63016850) is 3-[2-(3-bromophenyl)-1-chloroethyl]oxolane.
What is the SMILES notation for 3-[2-(3-bromophenyl)-1-chloroethyl]oxolane?
The canonical SMILES for 3-[2-(3-bromophenyl)-1-chloroethyl]oxolane is ClC(Cc1cccc(Br)c1)C1CCOC1.
What is the InChIKey of 3-[2-(3-bromophenyl)-1-chloroethyl]oxolane?
The InChIKey is XMIXELSHAFDKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c13-11-3-1-2-9(6-11)7-12(14)10-4-5-15-8-10/h1-3,6,10,12H,4-5,7-8H2.
What are the key properties of 3-[2-(3-bromophenyl)-1-chloroethyl]oxolane?
3-[2-(3-bromophenyl)-1-chloroethyl]oxolane has a molecular weight of 289.60 g/mol, XLogP of 3.64, 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]oxolane is sourced from PubChem (CID 63016850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).