1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene

C11H13Br2ClO — CID 107745281

IUPAC1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene
SMILESCC(C)COc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C11H13Br2ClO/c1-7(2)6-15-11-9(12)3-8(5-14)4-10(11)13/h3-4,7H,5-6H2,1-2H3
InChIKeyYSHGQESDUABBDC-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.99
Rot. Bonds4

About 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene

1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene (PubChem CID 107745281) has the molecular formula C11H13Br2ClO and a molecular weight of 356.49 g/mol. Its IUPAC name is 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene
PubChem CID107745281
Molecular FormulaC11H13Br2ClO
Molecular Weight356.49 g/mol
Exact Mass353.90
IUPAC Name1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene
SMILESCC(C)COc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C11H13Br2ClO/c1-7(2)6-15-11-9(12)3-8(5-14)4-10(11)13/h3-4,7H,5-6H2,1-2H3
InChIKeyYSHGQESDUABBDC-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.99
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

[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene
CID 107745345
[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methanol
CID 107739092
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
4-bromo-6-(chloromethyl)-2-methyl-1-benzothiophene
CID 130785925
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]phenol
CID 107745437
1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene
CID 107745218
1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374
1-(2,6-dibromo-4-methylphenoxy)propan-2-ol
CID 129065841
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126051403

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene?
The IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene (CID 107745281) is 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene.
What is the SMILES notation for 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene?
The canonical SMILES for 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene is CC(C)COc1c(Br)cc(CCl)cc1Br.
What is the InChIKey of 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene?
The InChIKey is YSHGQESDUABBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2ClO/c1-7(2)6-15-11-9(12)3-8(5-14)4-10(11)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene?
1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene has a molecular weight of 356.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene is sourced from PubChem (CID 107745281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).