3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane

C13H16BrClO — CID 66033462

IUPAC3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane
SMILESClCC1(Cc2ccccc2Br)CCCOC1
InChIInChI=1S/C13H16BrClO/c14-12-5-2-1-4-11(12)8-13(9-15)6-3-7-16-10-13/h1-2,4-5H,3,6-10H2
InChIKeyBDJBBXYBOZKABT-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.03
Rot. Bonds3

About 3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane

3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane (PubChem CID 66033462) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane
PubChem CID66033462
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane
SMILESClCC1(Cc2ccccc2Br)CCCOC1
InChIInChI=1S/C13H16BrClO/c14-12-5-2-1-4-11(12)8-13(9-15)6-3-7-16-10-13/h1-2,4-5H,3,6-10H2
InChIKeyBDJBBXYBOZKABT-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-(chloromethyl)-3-(furan-2-ylmethyl)oxane
CID 66036401
[3-[(2-bromophenyl)methyl]oxetan-3-yl]methanamine
CID 116930588
3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane
CID 66033688
3-(chloromethyl)-3-(2,3-dihydro-1H-inden-5-ylmethyl)oxane
CID 66036644
2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran
CID 66364854
3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
CID 66040862
1-[(2-bromophenyl)methyl]cyclooctan-1-amine
CID 80603079
3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane
CID 66036150
3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
CID 114861921
3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane
CID 66034129
3-(chloromethyl)-3-(thiophen-2-ylmethyl)oxolane
CID 66033453
2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde
CID 105475550

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane?
The IUPAC name of 3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane (CID 66033462) is 3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane is ClCC1(Cc2ccccc2Br)CCCOC1.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane?
The InChIKey is BDJBBXYBOZKABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c14-12-5-2-1-4-11(12)8-13(9-15)6-3-7-16-10-13/h1-2,4-5H,3,6-10H2.
What are the key properties of 3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane?
3-[(2-bromophenyl)methyl]-3-(chloromethyl)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-bromophenyl)methyl]-3-(chloromethyl)oxane is sourced from PubChem (CID 66033462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).