2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene

C16H23Br — CID 46737239

IUPAC2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@@H](Br)C1
InChIInChI=1S/C16H23Br/c1-12-9-10-14(15(17)11-12)16(2,3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyPSTLKECINDDKAX-YUELXQCFSA-N
MW295.26 g/mol
LogP5.16
Rot. Bonds2

About 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene

2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene (PubChem CID 46737239) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene.

Molecular Properties

Compound Name2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene
PubChem CID46737239
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@@H](Br)C1
InChIInChI=1S/C16H23Br/c1-12-9-10-14(15(17)11-12)16(2,3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyPSTLKECINDDKAX-YUELXQCFSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.26
LogP ≤ 55.16
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-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-3-methylbenzene
CID 64767244
2-[(1R,2R,4R)-2,4-dimethylcyclohexyl]propan-2-ylbenzene
CID 134964067
2-(2,4-dimethylcyclohexyl)propan-2-ylbenzene
CID 134857032
(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 12860618
(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol;hydrate
CID 174940939
4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene
CID 64767076
2-(2,5-dimethylcyclohexyl)propan-2-ylbenzene
CID 154060563
chloroform;5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 70236087
(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexane-1-carbaldehyde
CID 10514464
carbonochloridic acid;5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 86756445
ethane;2-(2-methoxy-4-methylcyclohexyl)propan-2-ylbenzene
CID 155710062
3-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]pyridin-2-amine
CID 64766889

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene?
The IUPAC name of 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene (CID 46737239) is 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene.
What is the SMILES notation for 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene?
The canonical SMILES for 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@@H](Br)C1.
What is the InChIKey of 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene?
The InChIKey is PSTLKECINDDKAX-YUELXQCFSA-N. The full InChI is InChI=1S/C16H23Br/c1-12-9-10-14(15(17)11-12)16(2,3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14-,15+/m1/s1.
What are the key properties of 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene?
2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene has a molecular weight of 295.26 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene is sourced from PubChem (CID 46737239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).