1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene

C17H24BrClO — CID 63472442

IUPAC1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene
SMILESCC(C)C1CCC(Cl)C(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C17H24BrClO/c1-12(2)13-3-8-17(19)14(11-13)9-10-20-16-6-4-15(18)5-7-16/h4-7,12-14,17H,3,8-11H2,1-2H3
InChIKeyMKTMREXNQCYEJX-UHFFFAOYSA-N
MW359.74 g/mol
LogP5.90
Rot. Bonds5

About 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene

1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene (PubChem CID 63472442) has the molecular formula C17H24BrClO and a molecular weight of 359.74 g/mol. Its IUPAC name is 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene
PubChem CID63472442
Molecular FormulaC17H24BrClO
Molecular Weight359.74 g/mol
Exact Mass358.07
IUPAC Name1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene
SMILESCC(C)C1CCC(Cl)C(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C17H24BrClO/c1-12(2)13-3-8-17(19)14(11-13)9-10-20-16-6-4-15(18)5-7-16/h4-7,12-14,17H,3,8-11H2,1-2H3
InChIKeyMKTMREXNQCYEJX-UHFFFAOYSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.74
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-5-propan-2-ylcyclohexyl)propoxybenzene
CID 63471491
1-chloro-4-propan-2-yl-2-(2-propoxyethyl)cyclohexane
CID 106456044
1,3-dichloro-2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]benzene
CID 55191506
2-(5-tert-butyl-2-chlorocyclohexyl)ethoxybenzene
CID 63459706
2-[2-(4-bromophenoxy)ethyl]-4-ethylcyclohexan-1-amine
CID 63403440
[1-[2-(4-bromophenoxy)ethyl]-4-propan-2-ylcyclohexyl]methanamine
CID 65423148
2-(3-phenoxypropyl)-4-propan-2-ylcyclohexan-1-amine
CID 63401544
2-[2-(4-bromophenoxy)ethyl]-1-chloro-2,3-dihydro-1H-indene
CID 63459323
2-[2-(4-bromophenoxy)ethyl]-4-ethyl-N-methylcyclohexan-1-amine
CID 63403442
2-[2-(4-bromophenoxy)ethyl]-N-ethylcycloheptan-1-amine
CID 63403341
3-[2-(4-bromophenoxy)ethyl]oxan-4-amine
CID 106468983
4-[2-(4-bromophenoxy)ethyl]piperidine
CID 56830278

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene?
The IUPAC name of 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene (CID 63472442) is 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene.
What is the SMILES notation for 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene?
The canonical SMILES for 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene is CC(C)C1CCC(Cl)C(CCOc2ccc(Br)cc2)C1.
What is the InChIKey of 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene?
The InChIKey is MKTMREXNQCYEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClO/c1-12(2)13-3-8-17(19)14(11-13)9-10-20-16-6-4-15(18)5-7-16/h4-7,12-14,17H,3,8-11H2,1-2H3.
What are the key properties of 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene?
1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene has a molecular weight of 359.74 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(2-chloro-5-propan-2-ylcyclohexyl)ethoxy]benzene is sourced from PubChem (CID 63472442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).