1-bromo-2-(1-bromooctan-2-yl)benzene

C14H20Br2 — CID 79454494

IUPAC1-bromo-2-(1-bromooctan-2-yl)benzene
SMILESCCCCCCC(CBr)c1ccccc1Br
InChIInChI=1S/C14H20Br2/c1-2-3-4-5-8-12(11-15)13-9-6-7-10-14(13)16/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyOVDHRSQXTMWUCG-UHFFFAOYSA-N
MW348.12 g/mol
LogP5.90
Rot. Bonds7

About 1-bromo-2-(1-bromooctan-2-yl)benzene

1-bromo-2-(1-bromooctan-2-yl)benzene (PubChem CID 79454494) has the molecular formula C14H20Br2 and a molecular weight of 348.12 g/mol. Its IUPAC name is 1-bromo-2-(1-bromooctan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-2-(1-bromooctan-2-yl)benzene
PubChem CID79454494
Molecular FormulaC14H20Br2
Molecular Weight348.12 g/mol
Exact Mass345.99
IUPAC Name1-bromo-2-(1-bromooctan-2-yl)benzene
SMILESCCCCCCC(CBr)c1ccccc1Br
InChIInChI=1S/C14H20Br2/c1-2-3-4-5-8-12(11-15)13-9-6-7-10-14(13)16/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyOVDHRSQXTMWUCG-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.12
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 79419011
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1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
2-(2-bromophenyl)-N-propylheptan-1-amine
CID 79449289
1-bromo-2-heptan-2-ylbenzene
CID 59216916
1-bromododecan-2-ylbenzene
CID 66043461
1-(2-bromophenyl)hexan-1-amine
CID 62604682
(2R)-2-(2-bromophenyl)decanenitrile
CID 125466877
1-(2-bromophenyl)-N-methylhexan-1-amine
CID 62602989
1-bromo-4-(1-bromodecan-2-yl)benzene
CID 79434996
1-(bromomethyl)-2-decan-3-ylbenzene
CID 19808859

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-bromooctan-2-yl)benzene?
The IUPAC name of 1-bromo-2-(1-bromooctan-2-yl)benzene (CID 79454494) is 1-bromo-2-(1-bromooctan-2-yl)benzene.
What is the SMILES notation for 1-bromo-2-(1-bromooctan-2-yl)benzene?
The canonical SMILES for 1-bromo-2-(1-bromooctan-2-yl)benzene is CCCCCCC(CBr)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(1-bromooctan-2-yl)benzene?
The InChIKey is OVDHRSQXTMWUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2/c1-2-3-4-5-8-12(11-15)13-9-6-7-10-14(13)16/h6-7,9-10,12H,2-5,8,11H2,1H3.
What are the key properties of 1-bromo-2-(1-bromooctan-2-yl)benzene?
1-bromo-2-(1-bromooctan-2-yl)benzene has a molecular weight of 348.12 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-bromooctan-2-yl)benzene is sourced from PubChem (CID 79454494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).