2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane

C13H16BrClO — CID 65158160

IUPAC2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
SMILESClc1ccc(C(Br)CCC2CCCO2)cc1
InChIInChI=1S/C13H16BrClO/c14-13(8-7-12-2-1-9-16-12)10-3-5-11(15)6-4-10/h3-6,12-13H,1-2,7-9H2
InChIKeyBWCYTXHKMRCTQS-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.74
Rot. Bonds4

About 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane

2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane (PubChem CID 65158160) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane.

Molecular Properties

Compound Name2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
PubChem CID65158160
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
SMILESClc1ccc(C(Br)CCC2CCCO2)cc1
InChIInChI=1S/C13H16BrClO/c14-13(8-7-12-2-1-9-16-12)10-3-5-11(15)6-4-10/h3-6,12-13H,1-2,7-9H2
InChIKeyBWCYTXHKMRCTQS-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.74
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

2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
CID 65158117
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
CID 65158164
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxane
CID 63952188
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
CID 63953795
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
CID 63951386
1-(4-chlorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65156023
2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane
CID 66042689
2-[3-bromo-3-(2,5-difluorophenyl)propyl]oxolane
CID 65158065
6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 65158312
1-(3-chloro-4-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65167485

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane?
The IUPAC name of 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane (CID 65158160) is 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane.
What is the SMILES notation for 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane?
The canonical SMILES for 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane is Clc1ccc(C(Br)CCC2CCCO2)cc1.
What is the InChIKey of 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane?
The InChIKey is BWCYTXHKMRCTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c14-13(8-7-12-2-1-9-16-12)10-3-5-11(15)6-4-10/h3-6,12-13H,1-2,7-9H2.
What are the key properties of 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane?
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane has a molecular weight of 303.63 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane is sourced from PubChem (CID 65158160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).