1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene

C12H13BrCl2O — CID 65458771

IUPAC1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene
SMILESClc1cc(Cl)c(OCC2CCC2)c(CBr)c1
InChIInChI=1S/C12H13BrCl2O/c13-6-9-4-10(14)5-11(15)12(9)16-7-8-2-1-3-8/h4-5,8H,1-3,6-7H2
InChIKeyCDZDZOIJCCYAJT-UHFFFAOYSA-N
MW324.05 g/mol
LogP5.07
Rot. Bonds4

About 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene

1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene (PubChem CID 65458771) has the molecular formula C12H13BrCl2O and a molecular weight of 324.05 g/mol. Its IUPAC name is 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene
PubChem CID65458771
Molecular FormulaC12H13BrCl2O
Molecular Weight324.05 g/mol
Exact Mass321.95
IUPAC Name1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene
SMILESClc1cc(Cl)c(OCC2CCC2)c(CBr)c1
InChIInChI=1S/C12H13BrCl2O/c13-6-9-4-10(14)5-11(15)12(9)16-7-8-2-1-3-8/h4-5,8H,1-3,6-7H2
InChIKeyCDZDZOIJCCYAJT-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.05
LogP ≤ 55.07
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

2-[3,5-dichloro-2-(cyclobutylmethoxy)phenyl]ethanamine
CID 65459079
N-[[3,5-dichloro-2-(cyclopentylmethoxy)phenyl]methyl]propan-2-amine
CID 63499376
2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane
CID 43592015
1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene
CID 112613746
1-[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]propan-2-amine;hydrochloride
CID 170894134
1-bromo-3,5-dichloro-2-(cyclopropylmethoxy)benzene
CID 171366277
3,5-dichloro-2-(cyclobutylmethoxy)benzoic acid
CID 65457585
4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]oxane
CID 62385711
5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65456921
2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile
CID 22241513
1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene
CID 106929887
5-(bromomethyl)-1-chloro-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63536015

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene (CID 65458771) is 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene is Clc1cc(Cl)c(OCC2CCC2)c(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene?
The InChIKey is CDZDZOIJCCYAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O/c13-6-9-4-10(14)5-11(15)12(9)16-7-8-2-1-3-8/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene?
1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene has a molecular weight of 324.05 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene is sourced from PubChem (CID 65458771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).