1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene

C16H22BrClO2 — CID 57143074

IUPAC1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene
SMILESCOC(CBr)(OC)c1ccc(C2CCCCC2Cl)cc1
InChIInChI=1S/C16H22BrClO2/c1-19-16(11-17,20-2)13-9-7-12(8-10-13)14-5-3-4-6-15(14)18/h7-10,14-15H,3-6,11H2,1-2H3
InChIKeyRRKINZMMLXUOSA-UHFFFAOYSA-N
MW361.71 g/mol
LogP4.79
Rot. Bonds5

About 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene

1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene (PubChem CID 57143074) has the molecular formula C16H22BrClO2 and a molecular weight of 361.71 g/mol. Its IUPAC name is 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene.

Molecular Properties

Compound Name1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene
PubChem CID57143074
Molecular FormulaC16H22BrClO2
Molecular Weight361.71 g/mol
Exact Mass360.05
IUPAC Name1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene
SMILESCOC(CBr)(OC)c1ccc(C2CCCCC2Cl)cc1
InChIInChI=1S/C16H22BrClO2/c1-19-16(11-17,20-2)13-9-7-12(8-10-13)14-5-3-4-6-15(14)18/h7-10,14-15H,3-6,11H2,1-2H3
InChIKeyRRKINZMMLXUOSA-UHFFFAOYSA-N
XLogP4.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene?
The IUPAC name of 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene (CID 57143074) is 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene.
What is the SMILES notation for 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene?
The canonical SMILES for 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene is COC(CBr)(OC)c1ccc(C2CCCCC2Cl)cc1.
What is the InChIKey of 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene?
The InChIKey is RRKINZMMLXUOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO2/c1-19-16(11-17,20-2)13-9-7-12(8-10-13)14-5-3-4-6-15(14)18/h7-10,14-15H,3-6,11H2,1-2H3.
What are the key properties of 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene?
1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene has a molecular weight of 361.71 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,1-dimethoxyethyl)-4-(2-chlorocyclohexyl)benzene is sourced from PubChem (CID 57143074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).