4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane

C13H16BrClO — CID 114823010

IUPAC4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane
SMILESCC1CC(C(Br)Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C13H16BrClO/c1-9-6-11(8-16-9)13(14)7-10-2-4-12(15)5-3-10/h2-5,9,11,13H,6-8H2,1H3
InChIKeyJFIREBYCYQHVBY-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.07
Rot. Bonds3

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

4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane (PubChem CID 114823010) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane.

Molecular Properties

Compound Name4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane
PubChem CID114823010
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane
SMILESCC1CC(C(Br)Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C13H16BrClO/c1-9-6-11(8-16-9)13(14)7-10-2-4-12(15)5-3-10/h2-5,9,11,13H,6-8H2,1H3
InChIKeyJFIREBYCYQHVBY-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

1-[2-bromo-2-(2-methylcyclopropyl)ethyl]-4-chlorobenzene
CID 63542272
3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane
CID 63015468
2-[2-bromo-2-(5-methyloxolan-3-yl)ethyl]-5-methylpyridine
CID 114824015
(4-chlorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826660
2-(3,4-dichlorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 114825906
4-[2-chloro-2-(5-methyloxolan-3-yl)ethyl]pyridine
CID 114823994
4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane
CID 114826962
1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-4-chlorobenzene
CID 107003135
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 115819109
2-(3,4-difluorophenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 114822937
4-[(4-chlorophenyl)methyl-methylamino]-6-methyloxan-3-ol
CID 71081904
3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
CID 64904597

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane?
The IUPAC name of 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane (CID 114823010) is 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane.
What is the SMILES notation for 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane?
The canonical SMILES for 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane is CC1CC(C(Br)Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane?
The InChIKey is JFIREBYCYQHVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-9-6-11(8-16-9)13(14)7-10-2-4-12(15)5-3-10/h2-5,9,11,13H,6-8H2,1H3.
What are the key properties of 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane?
4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane 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 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane is sourced from PubChem (CID 114823010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).