(1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane

C11H21Br — CID 15169266

IUPAC(1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane
SMILESC[C@H]1C[C@H](C(C)(C)C)CC[C@@H]1Br
InChIInChI=1S/C11H21Br/c1-8-7-9(11(2,3)4)5-6-10(8)12/h8-10H,5-7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyMKHVQBRDFWXHPP-AEJSXWLSSA-N
MW233.19 g/mol
LogP4.23
Rot. Bonds

About (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane

(1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane (PubChem CID 15169266) has the molecular formula C11H21Br and a molecular weight of 233.19 g/mol. Its IUPAC name is (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane
PubChem CID15169266
Molecular FormulaC11H21Br
Molecular Weight233.19 g/mol
Exact Mass232.08
IUPAC Name(1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane
SMILESC[C@H]1C[C@H](C(C)(C)C)CC[C@@H]1Br
InChIInChI=1S/C11H21Br/c1-8-7-9(11(2,3)4)5-6-10(8)12/h8-10H,5-7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyMKHVQBRDFWXHPP-AEJSXWLSSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane 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

1,3-ditert-butylcyclopentane;ethane
CID 161179598
(1R,2R,5R)-5-tert-butyl-2-methylcyclohexan-1-ol
CID 118263170
1-bromo-2-butyl-4-tert-butylcyclohexane
CID 63472618
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene
CID 63473186
1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
CID 158485591
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
(1R,3R,6S)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane
CID 95564931
(1S,3R,6R)-7,7-dibromo-3-tert-butylbicyclo[4.1.0]heptane
CID 125033803
4-tert-butyl-1-fluoro-2-methylcyclopentane
CID 170179064
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945
1-tert-butyl-4-methylcyclohexane;hydrobromide
CID 70497409
1,3-ditert-butylcyclohexane;sulfane
CID 159387743

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane?
The IUPAC name of (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane (CID 15169266) is (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane.
What is the SMILES notation for (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane?
The canonical SMILES for (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane is C[C@H]1C[C@H](C(C)(C)C)CC[C@@H]1Br.
What is the InChIKey of (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane?
The InChIKey is MKHVQBRDFWXHPP-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H21Br/c1-8-7-9(11(2,3)4)5-6-10(8)12/h8-10H,5-7H2,1-4H3/t8-,9+,10-/m0/s1.
What are the key properties of (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane?
(1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane has a molecular weight of 233.19 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane is sourced from PubChem (CID 15169266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).