2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene

C12H15BrCl2O — CID 65011768

IUPAC2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
SMILESCC(C)C(CBr)COc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15BrCl2O/c1-8(2)9(6-13)7-16-12-10(14)4-3-5-11(12)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyCMSIFFDSXXGCAR-UHFFFAOYSA-N
MW326.06 g/mol
LogP5.04
Rot. Bonds5

About 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene

2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene (PubChem CID 65011768) has the molecular formula C12H15BrCl2O and a molecular weight of 326.06 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
PubChem CID65011768
Molecular FormulaC12H15BrCl2O
Molecular Weight326.06 g/mol
Exact Mass323.97
IUPAC Name2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
SMILESCC(C)C(CBr)COc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15BrCl2O/c1-8(2)9(6-13)7-16-12-10(14)4-3-5-11(12)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyCMSIFFDSXXGCAR-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.06
LogP ≤ 55.04
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

1-(2,6-dichlorophenoxy)propan-2-ol
CID 65277723
1-(2,6-dichlorophenoxy)-N,N-dimethylpropan-2-amine
CID 154158720
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
CID 65011888
2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
CID 65012174
1,3-dichloro-2-(2,2-dimethoxyethoxy)benzene
CID 66224051
1-(2,6-dichlorophenoxy)propan-2-ylhydrazine
CID 82291003
1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
CID 65011814
1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
CID 2781949
1-[2-(bromomethyl)-3-methylbutoxy]-4-ethoxybenzene
CID 65011648
1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene
CID 65011771
2-[2-(bromomethyl)-3-methylbutoxy]naphthalene
CID 65012394
1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene
CID 65011760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene (CID 65011768) is 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene is CC(C)C(CBr)COc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene?
The InChIKey is CMSIFFDSXXGCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2O/c1-8(2)9(6-13)7-16-12-10(14)4-3-5-11(12)15/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene?
2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene has a molecular weight of 326.06 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene is sourced from PubChem (CID 65011768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).