1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene

C22H35BrO — CID 30579

IUPAC1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene
SMILESCCCCC(CC)COC(CBr)c1cccc(C2CCCCC2)c1
InChIInChI=1S/C22H35BrO/c1-3-5-10-18(4-2)17-24-22(16-23)21-14-9-13-20(15-21)19-11-7-6-8-12-19/h9,13-15,18-19,22H,3-8,10-12,16-17H2,1-2H3
InChIKeyFLORVCLJQFUOIT-UHFFFAOYSA-N
MW395.43 g/mol
LogP7.40
Rot. Bonds10

About 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene

1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene (PubChem CID 30579) has the molecular formula C22H35BrO and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene
PubChem CID30579
Molecular FormulaC22H35BrO
Molecular Weight395.43 g/mol
Exact Mass394.19
IUPAC Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene
SMILESCCCCC(CC)COC(CBr)c1cccc(C2CCCCC2)c1
InChIInChI=1S/C22H35BrO/c1-3-5-10-18(4-2)17-24-22(16-23)21-14-9-13-20(15-21)19-11-7-6-8-12-19/h9,13-15,18-19,22H,3-8,10-12,16-17H2,1-2H3
InChIKeyFLORVCLJQFUOIT-UHFFFAOYSA-N
XLogP7.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 57.40
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-ethylhexoxy)ethyl]-3-cyclohexylbenzene?
The IUPAC name of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene (CID 30579) is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene?
The canonical SMILES for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene is CCCCC(CC)COC(CBr)c1cccc(C2CCCCC2)c1.
What is the InChIKey of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene?
The InChIKey is FLORVCLJQFUOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrO/c1-3-5-10-18(4-2)17-24-22(16-23)21-14-9-13-20(15-21)19-11-7-6-8-12-19/h9,13-15,18-19,22H,3-8,10-12,16-17H2,1-2H3.
What are the key properties of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene?
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene has a molecular weight of 395.43 g/mol, XLogP of 7.40, 10 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-ethylhexoxy)ethyl]-3-cyclohexylbenzene is sourced from PubChem (CID 30579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).