(1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane

C11H19Br3 — CID 101064308

IUPAC(1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane
SMILESCC(C)(C)[C@H]1CC[C@](Br)(CBr)[C@H](Br)C1
InChIInChI=1S/C11H19Br3/c1-10(2,3)8-4-5-11(14,7-12)9(13)6-8/h8-9H,4-7H2,1-3H3/t8-,9+,11-/m0/s1
InChIKeyOHEZJFFKIJJKRW-NGZCFLSTSA-N
MW390.99 g/mol
LogP5.12
Rot. Bonds1

About (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane

(1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane (PubChem CID 101064308) has the molecular formula C11H19Br3 and a molecular weight of 390.99 g/mol. Its IUPAC name is (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane
PubChem CID101064308
Molecular FormulaC11H19Br3
Molecular Weight390.99 g/mol
Exact Mass387.90
IUPAC Name(1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane
SMILESCC(C)(C)[C@H]1CC[C@](Br)(CBr)[C@H](Br)C1
InChIInChI=1S/C11H19Br3/c1-10(2,3)8-4-5-11(14,7-12)9(13)6-8/h8-9H,4-7H2,1-3H3/t8-,9+,11-/m0/s1
InChIKeyOHEZJFFKIJJKRW-NGZCFLSTSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.99
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane 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

(1S,2R,4S)-1,2-dibromo-4-[(2S)-1,2-dibromopropan-2-yl]-1-methylcyclohexane
CID 124934804
(1S,2R,4S)-1,2-dibromo-4-[(2R)-1,2-dibromopropan-2-yl]-1-methylcyclohexane
CID 124934803
[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl-trimethylsilane
CID 106324159
1,3-ditert-butylcyclopentane;ethane
CID 161179598
(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
1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane
CID 63474775
1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane
CID 102242408
1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane
CID 55191722
1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane
CID 66048481
1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane
CID 55036265
1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane
CID 107893201

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane?
The IUPAC name of (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane (CID 101064308) is (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane.
What is the SMILES notation for (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane?
The canonical SMILES for (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane is CC(C)(C)[C@H]1CC[C@](Br)(CBr)[C@H](Br)C1.
What is the InChIKey of (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane?
The InChIKey is OHEZJFFKIJJKRW-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H19Br3/c1-10(2,3)8-4-5-11(14,7-12)9(13)6-8/h8-9H,4-7H2,1-3H3/t8-,9+,11-/m0/s1.
What are the key properties of (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane?
(1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane has a molecular weight of 390.99 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane is sourced from PubChem (CID 101064308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).