1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene

C13H19Br — CID 11043315

IUPAC1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc([C@H](C)CBr)cc1
InChIInChI=1S/C13H19Br/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyYIIXPKUNSPSECQ-LLVKDONJSA-N
MW255.20 g/mol
LogP4.38
Rot. Bonds4

About 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene

1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene (PubChem CID 11043315) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene
PubChem CID11043315
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc([C@H](C)CBr)cc1
InChIInChI=1S/C13H19Br/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyYIIXPKUNSPSECQ-LLVKDONJSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
1-(1-methoxypropan-2-yl)-4-(2-methylpropyl)benzene
CID 134395846
2-[4-(2-methylpropyl)phenyl]propyl hypochlorite
CID 70617682
1-bromo-4-[1-(4-bromophenyl)propan-2-yl]benzene
CID 11221951
1-[bromo-(4-ethylphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63435881
1-[bromo(phenyl)methyl]-4-(2-methylpropyl)benzene
CID 19010746
ethane;4-(2-methylpropyl)benzenethiol
CID 143751683
sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate
CID 139750072
1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene
CID 89159529
1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene
CID 64670401
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene?
The IUPAC name of 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene (CID 11043315) is 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene is CC(C)Cc1ccc([C@H](C)CBr)cc1.
What is the InChIKey of 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene?
The InChIKey is YIIXPKUNSPSECQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19Br/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene?
1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene has a molecular weight of 255.20 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene is sourced from PubChem (CID 11043315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).