2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane

C13H16BrClO2 — CID 79373071

IUPAC2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane
SMILESCOc1ccc(Br)cc1C1OCCCC1CCl
InChIInChI=1S/C13H16BrClO2/c1-16-12-5-4-10(14)7-11(12)13-9(8-15)3-2-6-17-13/h4-5,7,9,13H,2-3,6,8H2,1H3
InChIKeyMKBWACKUPJBTII-UHFFFAOYSA-N
MW319.63 g/mol
LogP4.16
Rot. Bonds3

About 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane

2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane (PubChem CID 79373071) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane
PubChem CID79373071
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane
SMILESCOc1ccc(Br)cc1C1OCCCC1CCl
InChIInChI=1S/C13H16BrClO2/c1-16-12-5-4-10(14)7-11(12)13-9(8-15)3-2-6-17-13/h4-5,7,9,13H,2-3,6,8H2,1H3
InChIKeyMKBWACKUPJBTII-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(5-bromo-2-methoxyphenyl)oxan-3-yl]methyl]ethanamine
CID 79364998
1-[2-(5-bromo-2-methoxyphenyl)oxolan-3-yl]-N-methylmethanamine
CID 79367671
2-(5-bromo-2-methoxyphenyl)-1,3-dioxane
CID 14378759
2-(5-bromo-2-fluorophenyl)-3-(chloromethyl)oxolane
CID 79373521
2-(2,5-dimethoxyphenyl)oxan-3-amine
CID 79364595
(4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 126196804
N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine
CID 79365268
3-(chloromethyl)-2-(2-methylphenyl)oxane
CID 79373949
9-bromo-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 75553036
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)cyclopentan-1-amine
CID 114179240
3-(chloromethyl)-2-(2,4-difluorophenyl)oxane
CID 79372640
2-(3,4-dimethoxyphenyl)oxan-3-amine
CID 79365049

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane (CID 79373071) is 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane is COc1ccc(Br)cc1C1OCCCC1CCl.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane?
The InChIKey is MKBWACKUPJBTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c1-16-12-5-4-10(14)7-11(12)13-9(8-15)3-2-6-17-13/h4-5,7,9,13H,2-3,6,8H2,1H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane?
2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane has a molecular weight of 319.63 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane is sourced from PubChem (CID 79373071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).