1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene

C19H29Br — CID 63473186

IUPAC1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CC2CC(C(C)(C)C)CCC2Br)c1
InChIInChI=1S/C19H29Br/c1-13-8-14(2)10-15(9-13)11-16-12-17(19(3,4)5)6-7-18(16)20/h8-10,16-18H,6-7,11-12H2,1-5H3
InChIKeyWWYJIHFWSVUXIM-UHFFFAOYSA-N
MW337.35 g/mol
LogP6.07
Rot. Bonds2

About 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene

1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene (PubChem CID 63473186) has the molecular formula C19H29Br and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene
PubChem CID63473186
Molecular FormulaC19H29Br
Molecular Weight337.35 g/mol
Exact Mass336.15
IUPAC Name1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CC2CC(C(C)(C)C)CCC2Br)c1
InChIInChI=1S/C19H29Br/c1-13-8-14(2)10-15(9-13)11-16-12-17(19(3,4)5)6-7-18(16)20/h8-10,16-18H,6-7,11-12H2,1-5H3
InChIKeyWWYJIHFWSVUXIM-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.35
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene 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 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene (CID 63473186) is 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene is Cc1cc(C)cc(CC2CC(C(C)(C)C)CCC2Br)c1.
What is the InChIKey of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene?
The InChIKey is WWYJIHFWSVUXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Br/c1-13-8-14(2)10-15(9-13)11-16-12-17(19(3,4)5)6-7-18(16)20/h8-10,16-18H,6-7,11-12H2,1-5H3.
What are the key properties of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene?
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene has a molecular weight of 337.35 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene is sourced from PubChem (CID 63473186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).