1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene

C21H34Br2 — CID 168867161

IUPAC1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene
SMILESCC(C)(Br)c1ccccc1CCCCCCCCCCCCBr
InChIInChI=1S/C21H34Br2/c1-21(2,23)20-17-13-12-16-19(20)15-11-9-7-5-3-4-6-8-10-14-18-22/h12-13,16-17H,3-11,14-15,18H2,1-2H3
InChIKeyXMKXOVKJFWUTPF-UHFFFAOYSA-N
MW446.31 g/mol
LogP8.15
Rot. Bonds13

About 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene

1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene (PubChem CID 168867161) has the molecular formula C21H34Br2 and a molecular weight of 446.31 g/mol. Its IUPAC name is 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene.

Molecular Properties

Compound Name1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene
PubChem CID168867161
Molecular FormulaC21H34Br2
Molecular Weight446.31 g/mol
Exact Mass444.10
IUPAC Name1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene
SMILESCC(C)(Br)c1ccccc1CCCCCCCCCCCCBr
InChIInChI=1S/C21H34Br2/c1-21(2,23)20-17-13-12-16-19(20)15-11-9-7-5-3-4-6-8-10-14-18-22/h12-13,16-17H,3-11,14-15,18H2,1-2H3
InChIKeyXMKXOVKJFWUTPF-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 58.15
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'}

Analyze 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
1-(8-bromooctyl)-2-butylbenzene
CID 18786581
1-(8-bromooctyl)-2-chlorobenzene
CID 18786455
1-(5-bromopentyl)-2-methoxybenzene
CID 18786551
1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060
azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
CID 70233090
2-(2-octylphenyl)propan-2-amine;hydrobromide
CID 173314591
2-(7-bromoheptyl)benzaldehyde
CID 15617526
1-(1,1-difluoroethyl)-2-pentylbenzene
CID 143129325

Frequently Asked Questions

What is the IUPAC name of 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene?
The IUPAC name of 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene (CID 168867161) is 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene.
What is the SMILES notation for 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene?
The canonical SMILES for 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene is CC(C)(Br)c1ccccc1CCCCCCCCCCCCBr.
What is the InChIKey of 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene?
The InChIKey is XMKXOVKJFWUTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34Br2/c1-21(2,23)20-17-13-12-16-19(20)15-11-9-7-5-3-4-6-8-10-14-18-22/h12-13,16-17H,3-11,14-15,18H2,1-2H3.
What are the key properties of 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene?
1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene has a molecular weight of 446.31 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene is sourced from PubChem (CID 168867161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).