2,4-dibromo-1-octoxybenzene

C14H20Br2O — CID 101293529

IUPAC2,4-dibromo-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(Br)cc1Br
InChIInChI=1S/C14H20Br2O/c1-2-3-4-5-6-7-10-17-14-9-8-12(15)11-13(14)16/h8-9,11H,2-7,10H2,1H3
InChIKeyLITNTLFDBSCZBX-UHFFFAOYSA-N
MW364.12 g/mol
LogP5.95
Rot. Bonds8

About 2,4-dibromo-1-octoxybenzene

2,4-dibromo-1-octoxybenzene (PubChem CID 101293529) has the molecular formula C14H20Br2O and a molecular weight of 364.12 g/mol. Its IUPAC name is 2,4-dibromo-1-octoxybenzene.

Molecular Properties

Compound Name2,4-dibromo-1-octoxybenzene
PubChem CID101293529
Molecular FormulaC14H20Br2O
Molecular Weight364.12 g/mol
Exact Mass361.99
IUPAC Name2,4-dibromo-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(Br)cc1Br
InChIInChI=1S/C14H20Br2O/c1-2-3-4-5-6-7-10-17-14-9-8-12(15)11-13(14)16/h8-9,11H,2-7,10H2,1H3
InChIKeyLITNTLFDBSCZBX-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.12
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-(5-chloropentoxy)benzene
CID 64718438
5-bromo-2-hexoxyaniline
CID 28994958
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
(5-bromo-2-decoxyphenyl)methanamine
CID 63499328
4-bromo-1,2-dibutoxybenzene
CID 10870333
5-bromo-2-nonoxybenzoic acid
CID 43129492
3-bromo-4-octoxybenzonitrile
CID 82797429
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1-octoxybenzene?
The IUPAC name of 2,4-dibromo-1-octoxybenzene (CID 101293529) is 2,4-dibromo-1-octoxybenzene.
What is the SMILES notation for 2,4-dibromo-1-octoxybenzene?
The canonical SMILES for 2,4-dibromo-1-octoxybenzene is CCCCCCCCOc1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-1-octoxybenzene?
The InChIKey is LITNTLFDBSCZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O/c1-2-3-4-5-6-7-10-17-14-9-8-12(15)11-13(14)16/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 2,4-dibromo-1-octoxybenzene?
2,4-dibromo-1-octoxybenzene has a molecular weight of 364.12 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-octoxybenzene is sourced from PubChem (CID 101293529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).