1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene

C11H15Br — CID 94675608

IUPAC1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc([C@H](C)Br)cc1
InChIInChI=1S/C11H15Br/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-9H,1-3H3/t9-/m0/s1
InChIKeyRZANZYMHOGTILI-VIFPVBQESA-N
MW227.15 g/mol
LogP4.27
Rot. Bonds2

About 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene

1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene (PubChem CID 94675608) has the molecular formula C11H15Br and a molecular weight of 227.15 g/mol. Its IUPAC name is 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
PubChem CID94675608
Molecular FormulaC11H15Br
Molecular Weight227.15 g/mol
Exact Mass226.04
IUPAC Name1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc([C@H](C)Br)cc1
InChIInChI=1S/C11H15Br/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-9H,1-3H3/t9-/m0/s1
InChIKeyRZANZYMHOGTILI-VIFPVBQESA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 54.27
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

1-bromoethylbenzene
CID 11454
1-(2-bromopropyl)-4-propan-2-ylbenzene
CID 82254877
2-bromo-1-(4-propan-2-ylphenyl)propan-1-ol
CID 116863280
1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene
CID 21417768
1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
CID 63439847
(4-propan-2-ylphenyl)phosphane
CID 59263013
CID 145383869
CID 145383869
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene (CID 94675608) is 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene is CC(C)c1ccc([C@H](C)Br)cc1.
What is the InChIKey of 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene?
The InChIKey is RZANZYMHOGTILI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15Br/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-9H,1-3H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene?
1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene has a molecular weight of 227.15 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 94675608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).