1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene

C11H14BrClO — CID 64995020

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene
SMILESCC(C)(CBr)COc1cccc(Cl)c1
InChIInChI=1S/C11H14BrClO/c1-11(2,7-12)8-14-10-5-3-4-9(13)6-10/h3-6H,7-8H2,1-2H3
InChIKeyHGLZWZHPIDKGRI-UHFFFAOYSA-N
MW277.59 g/mol
LogP4.14
Rot. Bonds4

About 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene

1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene (PubChem CID 64995020) has the molecular formula C11H14BrClO and a molecular weight of 277.59 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene
PubChem CID64995020
Molecular FormulaC11H14BrClO
Molecular Weight277.59 g/mol
Exact Mass275.99
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene
SMILESCC(C)(CBr)COc1cccc(Cl)c1
InChIInChI=1S/C11H14BrClO/c1-11(2,7-12)8-14-10-5-3-4-9(13)6-10/h3-6H,7-8H2,1-2H3
InChIKeyHGLZWZHPIDKGRI-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
CID 64995339
1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene
CID 65000197
1-(bromomethoxy)-3-chlorobenzene
CID 22961199
1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol
CID 20556082
1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene
CID 64995461
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
CID 105145912
1-chloro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 11298360
2-(3-bromo-2,2-dimethylpropoxy)-1,3-dimethylbenzene
CID 64995499
4-(3-chlorophenoxy)-N,2-dimethylbutan-2-amine
CID 94684961
1-(3-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66335627

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene (CID 64995020) is 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene is CC(C)(CBr)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene?
The InChIKey is HGLZWZHPIDKGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO/c1-11(2,7-12)8-14-10-5-3-4-9(13)6-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene?
1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene has a molecular weight of 277.59 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene is sourced from PubChem (CID 64995020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).