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

C13H17Br2ClO — CID 107745345

IUPAC1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C13H17Br2ClO/c1-13(2,3)4-5-17-12-10(14)6-9(8-16)7-11(12)15/h6-7H,4-5,8H2,1-3H3
InChIKeyOMEFGDCGKMJQJK-UHFFFAOYSA-N
MW384.54 g/mol
LogP5.77
Rot. Bonds4

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

1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene (PubChem CID 107745345) has the molecular formula C13H17Br2ClO and a molecular weight of 384.54 g/mol. Its IUPAC name is 1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene
PubChem CID107745345
Molecular FormulaC13H17Br2ClO
Molecular Weight384.54 g/mol
Exact Mass381.93
IUPAC Name1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C13H17Br2ClO/c1-13(2,3)4-5-17-12-10(14)6-9(8-16)7-11(12)15/h6-7H,4-5,8H2,1-3H3
InChIKeyOMEFGDCGKMJQJK-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.77
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

6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 107745493
3,5-dibromo-4-(3,3-dimethylbutoxy)benzaldehyde
CID 107738096
4-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 107738999
5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
CID 112621220
1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene
CID 107745281
1,3-dibromo-5-(chloromethyl)-2-(2-cyclohexylethoxy)benzene
CID 114191448
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid
CID 114209514
1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 112613586
1-[3,5-dibromo-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 107741699
5-bromo-3-chloro-2-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481199

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene?
The IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene (CID 107745345) is 1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene.
What is the SMILES notation for 1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene?
The canonical SMILES for 1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene is CC(C)(C)CCOc1c(Br)cc(CCl)cc1Br.
What is the InChIKey of 1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene?
The InChIKey is OMEFGDCGKMJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2ClO/c1-13(2,3)4-5-17-12-10(14)6-9(8-16)7-11(12)15/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene?
1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene has a molecular weight of 384.54 g/mol, XLogP of 5.77, 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-(3,3-dimethylbutoxy)benzene is sourced from PubChem (CID 107745345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).