(1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane

C8H13Br3 — CID 101064314

IUPAC(1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane
SMILESC[C@@H]1CC[C@@](Br)(CBr)[C@@H](Br)C1
InChIInChI=1S/C8H13Br3/c1-6-2-3-8(11,5-9)7(10)4-6/h6-7H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyRVDNGXRLHBQOPN-GJMOJQLCSA-N
MW348.90 g/mol
LogP4.10
Rot. Bonds1

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

(1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane (PubChem CID 101064314) has the molecular formula C8H13Br3 and a molecular weight of 348.90 g/mol. Its IUPAC name is (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane.

Molecular Properties

Compound Name(1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane
PubChem CID101064314
Molecular FormulaC8H13Br3
Molecular Weight348.90 g/mol
Exact Mass345.86
IUPAC Name(1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane
SMILESC[C@@H]1CC[C@@](Br)(CBr)[C@@H](Br)C1
InChIInChI=1S/C8H13Br3/c1-6-2-3-8(11,5-9)7(10)4-6/h6-7H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyRVDNGXRLHBQOPN-GJMOJQLCSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane?
The IUPAC name of (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane (CID 101064314) is (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane.
What is the SMILES notation for (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane?
The canonical SMILES for (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane is C[C@@H]1CC[C@@](Br)(CBr)[C@@H](Br)C1.
What is the InChIKey of (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane?
The InChIKey is RVDNGXRLHBQOPN-GJMOJQLCSA-N. The full InChI is InChI=1S/C8H13Br3/c1-6-2-3-8(11,5-9)7(10)4-6/h6-7H,2-5H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane?
(1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane has a molecular weight of 348.90 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane is sourced from PubChem (CID 101064314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).