2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene

C16H24Br2O — CID 55197779

IUPAC2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene
SMILESCOc1ccc(C(Br)CC(C)CC(C)(C)C)cc1Br
InChIInChI=1S/C16H24Br2O/c1-11(10-16(2,3)4)8-13(17)12-6-7-15(19-5)14(18)9-12/h6-7,9,11,13H,8,10H2,1-5H3
InChIKeyNJVVAKBKWBCCSB-UHFFFAOYSA-N
MW392.18 g/mol
LogP6.36
Rot. Bonds5

About 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene

2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene (PubChem CID 55197779) has the molecular formula C16H24Br2O and a molecular weight of 392.18 g/mol. Its IUPAC name is 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene
PubChem CID55197779
Molecular FormulaC16H24Br2O
Molecular Weight392.18 g/mol
Exact Mass390.02
IUPAC Name2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene
SMILESCOc1ccc(C(Br)CC(C)CC(C)(C)C)cc1Br
InChIInChI=1S/C16H24Br2O/c1-11(10-16(2,3)4)8-13(17)12-6-7-15(19-5)14(18)9-12/h6-7,9,11,13H,8,10H2,1-5H3
InChIKeyNJVVAKBKWBCCSB-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.18
LogP ≤ 56.36
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-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115817712
1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
CID 63440778
1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene
CID 63443331
1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene
CID 63439885
2-bromo-4-(1-bromo-2-methylbutyl)-1-methoxybenzene
CID 63436190
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 104827887
2-bromo-4-(1-bromodecyl)-1-methoxybenzene
CID 65426016
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 65036741
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene?
The IUPAC name of 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene (CID 55197779) is 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene is COc1ccc(C(Br)CC(C)CC(C)(C)C)cc1Br.
What is the InChIKey of 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene?
The InChIKey is NJVVAKBKWBCCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O/c1-11(10-16(2,3)4)8-13(17)12-6-7-15(19-5)14(18)9-12/h6-7,9,11,13H,8,10H2,1-5H3.
What are the key properties of 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene?
2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene has a molecular weight of 392.18 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene is sourced from PubChem (CID 55197779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).