1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene

C15H20BrClO — CID 63468076

IUPAC1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene
SMILESCC1CCCCC1OC(CBr)c1ccccc1Cl
InChIInChI=1S/C15H20BrClO/c1-11-6-2-5-9-14(11)18-15(10-16)12-7-3-4-8-13(12)17/h3-4,7-8,11,14-15H,2,5-6,9-10H2,1H3
InChIKeyYOLQNAKAHDYNJX-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.37
Rot. Bonds4

About 1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene

1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene (PubChem CID 63468076) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene
PubChem CID63468076
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene
SMILESCC1CCCCC1OC(CBr)c1ccccc1Cl
InChIInChI=1S/C15H20BrClO/c1-11-6-2-5-9-14(11)18-15(10-16)12-7-3-4-8-13(12)17/h3-4,7-8,11,14-15H,2,5-6,9-10H2,1H3
InChIKeyYOLQNAKAHDYNJX-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene (CID 63468076) is 1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene is CC1CCCCC1OC(CBr)c1ccccc1Cl.
What is the InChIKey of 1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene?
The InChIKey is YOLQNAKAHDYNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-11-6-2-5-9-14(11)18-15(10-16)12-7-3-4-8-13(12)17/h3-4,7-8,11,14-15H,2,5-6,9-10H2,1H3.
What are the key properties of 1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene?
1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene has a molecular weight of 331.68 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-methylcyclohexyl)oxyethyl]-2-chlorobenzene is sourced from PubChem (CID 63468076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).