1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene

C12H16BrClO — CID 65124513

IUPAC1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene
SMILESCC(C)(CBr)COCc1ccc(Cl)cc1
InChIInChI=1S/C12H16BrClO/c1-12(2,8-13)9-15-7-10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyOVWJBOFIAKYSNW-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.28
Rot. Bonds5

About 1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene

1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene (PubChem CID 65124513) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene
PubChem CID65124513
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene
SMILESCC(C)(CBr)COCc1ccc(Cl)cc1
InChIInChI=1S/C12H16BrClO/c1-12(2,8-13)9-15-7-10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyOVWJBOFIAKYSNW-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.28
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

methyl 3-[(4-chlorophenyl)methoxy]-2,2-dimethylpropanoate
CID 79622106
1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene
CID 102941081
methyl 3-[(4-chlorophenyl)methoxy]-2-hydroxy-2-methylpropanoate
CID 65127216
1-chloro-4-[(4-iodophenyl)methoxymethyl]benzene
CID 65490741
3,3-dimethyl-4-phenylmethoxybutan-1-amine
CID 122238724
3-[(4-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
CID 82827410
1-bromo-4-(2,2-dibromopropoxymethyl)benzene
CID 67833437
1-[(4-chlorophenyl)methoxy]-2-(4-methoxyphenyl)-N,N-dimethylpropan-2-amine
CID 12926478
3-[(4-iodophenyl)methoxy]-2,2-dimethylpropan-1-ol
CID 81217476
1-bromo-3-[(4-chlorophenyl)methoxymethyl]benzene
CID 65125960
3-[(4-bromophenyl)methoxy]-N-ethyl-2,2-dimethylpropan-1-amine
CID 82831624
N-[2-[(4-chlorophenyl)methoxy]ethyl]-3,3-dimethylbutan-1-amine
CID 65125865

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene?
The IUPAC name of 1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene (CID 65124513) is 1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene.
What is the SMILES notation for 1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene?
The canonical SMILES for 1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene is CC(C)(CBr)COCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene?
The InChIKey is OVWJBOFIAKYSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-12(2,8-13)9-15-7-10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3.
What are the key properties of 1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene?
1-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene has a molecular weight of 291.62 g/mol, XLogP of 4.28, 5 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)methyl]-4-chlorobenzene is sourced from PubChem (CID 65124513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).