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

C17H23BrCl2 — CID 107309494

IUPAC1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene
SMILESCC(C)(C)C1CCC(Br)C(Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C17H23BrCl2/c1-17(2,3)13-7-8-14(18)12(10-13)9-11-5-4-6-15(19)16(11)20/h4-6,12-14H,7-10H2,1-3H3
InChIKeyBQIRGDKLGNMBGU-UHFFFAOYSA-N
MW378.18 g/mol
LogP6.76
Rot. Bonds2

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

1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene (PubChem CID 107309494) has the molecular formula C17H23BrCl2 and a molecular weight of 378.18 g/mol. Its IUPAC name is 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene.

Molecular Properties

Compound Name1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene
PubChem CID107309494
Molecular FormulaC17H23BrCl2
Molecular Weight378.18 g/mol
Exact Mass376.04
IUPAC Name1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene
SMILESCC(C)(C)C1CCC(Br)C(Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C17H23BrCl2/c1-17(2,3)13-7-8-14(18)12(10-13)9-11-5-4-6-15(19)16(11)20/h4-6,12-14H,7-10H2,1-3H3
InChIKeyBQIRGDKLGNMBGU-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.18
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene?
The IUPAC name of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene (CID 107309494) is 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene.
What is the SMILES notation for 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene?
The canonical SMILES for 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene is CC(C)(C)C1CCC(Br)C(Cc2cccc(Cl)c2Cl)C1.
What is the InChIKey of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene?
The InChIKey is BQIRGDKLGNMBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrCl2/c1-17(2,3)13-7-8-14(18)12(10-13)9-11-5-4-6-15(19)16(11)20/h4-6,12-14H,7-10H2,1-3H3.
What are the key properties of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene?
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2,3-dichlorobenzene has a molecular weight of 378.18 g/mol, XLogP of 6.76, 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]-2,3-dichlorobenzene is sourced from PubChem (CID 107309494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).