1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene

C17H17Br2ClO — CID 79446634

IUPAC1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene
SMILESCOc1ccccc1CC(CBr)(CBr)c1ccccc1Cl
InChIInChI=1S/C17H17Br2ClO/c1-21-16-9-5-2-6-13(16)10-17(11-18,12-19)14-7-3-4-8-15(14)20/h2-9H,10-12H2,1H3
InChIKeyZLYJVXAKMUYQAP-UHFFFAOYSA-N
MW432.58 g/mol
LogP5.62
Rot. Bonds6

About 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene

1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene (PubChem CID 79446634) has the molecular formula C17H17Br2ClO and a molecular weight of 432.58 g/mol. Its IUPAC name is 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene
PubChem CID79446634
Molecular FormulaC17H17Br2ClO
Molecular Weight432.58 g/mol
Exact Mass429.93
IUPAC Name1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene
SMILESCOc1ccccc1CC(CBr)(CBr)c1ccccc1Cl
InChIInChI=1S/C17H17Br2ClO/c1-21-16-9-5-2-6-13(16)10-17(11-18,12-19)14-7-3-4-8-15(14)20/h2-9H,10-12H2,1H3
InChIKeyZLYJVXAKMUYQAP-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.62
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-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]-2-chlorobenzene
CID 79456158
2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 79446654
1-(2-bromo-1,1-dimethoxyethyl)-2-chlorobenzene
CID 57343575
1-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methoxybenzene
CID 79446963
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,3-dichlorobenzene
CID 107310923
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene
CID 112592559
1-[2-(chloromethyl)-2-ethylbutyl]-2-methoxybenzene
CID 66036060
1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene
CID 103985311
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-fluorophenyl)propan-2-yl]benzene
CID 79453067
1-(2-chlorophenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 61261227
acetylene;1-(2-bromoethyl)-2-methoxybenzene
CID 143927772

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene?
The IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene (CID 79446634) is 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene.
What is the SMILES notation for 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene?
The canonical SMILES for 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene is COc1ccccc1CC(CBr)(CBr)c1ccccc1Cl.
What is the InChIKey of 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene?
The InChIKey is ZLYJVXAKMUYQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClO/c1-21-16-9-5-2-6-13(16)10-17(11-18,12-19)14-7-3-4-8-15(14)20/h2-9H,10-12H2,1H3.
What are the key properties of 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene?
1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene has a molecular weight of 432.58 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene is sourced from PubChem (CID 79446634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).