2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene

C14H19Br3O — CID 79455463

IUPAC2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CC(CBr)(CBr)C(C)C
InChIInChI=1S/C14H19Br3O/c1-10(2)14(8-15,9-16)7-11-6-12(17)4-5-13(11)18-3/h4-6,10H,7-9H2,1-3H3
InChIKeyIQOVKLYWAYDCER-UHFFFAOYSA-N
MW443.02 g/mol
LogP5.43
Rot. Bonds6

About 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene

2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene (PubChem CID 79455463) has the molecular formula C14H19Br3O and a molecular weight of 443.02 g/mol. Its IUPAC name is 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene.

Molecular Properties

Compound Name2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene
PubChem CID79455463
Molecular FormulaC14H19Br3O
Molecular Weight443.02 g/mol
Exact Mass439.90
IUPAC Name2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CC(CBr)(CBr)C(C)C
InChIInChI=1S/C14H19Br3O/c1-10(2)14(8-15,9-16)7-11-6-12(17)4-5-13(11)18-3/h4-6,10H,7-9H2,1-3H3
InChIKeyIQOVKLYWAYDCER-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.02
LogP ≤ 55.43
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

4-bromo-2-(2-chloro-2-methylpropyl)-1-methoxybenzene
CID 4605776
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870844
1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol
CID 103456639
3-(5-bromo-2-methoxyphenyl)-2-fluoro-2-methylpropan-1-amine
CID 112565229
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283
2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 62725313
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1-methoxy-4-methylbenzene
CID 83153060
4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276996
2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 63509370

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene?
The IUPAC name of 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene (CID 79455463) is 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene.
What is the SMILES notation for 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene?
The canonical SMILES for 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene is COc1ccc(Br)cc1CC(CBr)(CBr)C(C)C.
What is the InChIKey of 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene?
The InChIKey is IQOVKLYWAYDCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br3O/c1-10(2)14(8-15,9-16)7-11-6-12(17)4-5-13(11)18-3/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene?
2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene has a molecular weight of 443.02 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene is sourced from PubChem (CID 79455463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).