[(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene

C12H14Br2 — CID 23273168

IUPAC[(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene
SMILESCC(C)[C@@H]1[C@@H](c2ccccc2)C1(Br)Br
InChIInChI=1S/C12H14Br2/c1-8(2)10-11(12(10,13)14)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t10-,11-/m1/s1
InChIKeyUJEKXOWZXXVFPD-GHMZBOCLSA-N
MW318.05 g/mol
LogP4.54
Rot. Bonds2

About [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene

[(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene (PubChem CID 23273168) has the molecular formula C12H14Br2 and a molecular weight of 318.05 g/mol. Its IUPAC name is [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene.

Molecular Properties

Compound Name[(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene
PubChem CID23273168
Molecular FormulaC12H14Br2
Molecular Weight318.05 g/mol
Exact Mass315.95
IUPAC Name[(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene
SMILESCC(C)[C@@H]1[C@@H](c2ccccc2)C1(Br)Br
InChIInChI=1S/C12H14Br2/c1-8(2)10-11(12(10,13)14)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t10-,11-/m1/s1
InChIKeyUJEKXOWZXXVFPD-GHMZBOCLSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.05
LogP ≤ 54.54
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

[(1R,3R)-2,2-dibromo-3-phenylcyclopropyl]benzene
CID 13149947
(2S,3R,4R,5S)-2,5-dibromo-2,5-dimethyl-3,4-diphenylcyclopentan-1-one
CID 132530978
(3R,4R)-2,2-dimethyl-3,4-diphenylpyrrolidine
CID 131847538
(2,2,4-trimethyl-3-phenylcyclobutyl)benzene
CID 175871600
[(1R,2S)-4,4-dibromo-2-phenylcyclopentyl]benzene
CID 102136520
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339
1-[(1R,2S)-2-phenylcyclopropyl]ethanamine
CID 57373127
trans-(1S,2S)-2-phenyl-1-propan-2-ylcyclopropan-1-amine
CID 90206365
3,3-dibromo-6-phenylcyclohexa-1,4-diene
CID 67389672
(2-chloro-2,3-dimethylcyclopropyl)benzene
CID 589290
(2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane
CID 144612266
N,2,2-triethyl-3-phenyl-4-propan-2-ylcyclobutan-1-amine
CID 81421361

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene?
The IUPAC name of [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene (CID 23273168) is [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene.
What is the SMILES notation for [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene?
The canonical SMILES for [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene is CC(C)[C@@H]1[C@@H](c2ccccc2)C1(Br)Br.
What is the InChIKey of [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene?
The InChIKey is UJEKXOWZXXVFPD-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14Br2/c1-8(2)10-11(12(10,13)14)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t10-,11-/m1/s1.
What are the key properties of [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene?
[(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene has a molecular weight of 318.05 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-2,2-dibromo-3-propan-2-ylcyclopropyl]benzene is sourced from PubChem (CID 23273168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).