5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene

C16H22Br2O — CID 112621406

IUPAC5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene
SMILESCCC1CCC(Oc2c(C)cc(Br)cc2CBr)CC1
InChIInChI=1S/C16H22Br2O/c1-3-12-4-6-15(7-5-12)19-16-11(2)8-14(18)9-13(16)10-17/h8-9,12,15H,3-7,10H2,1-2H3
InChIKeyCDFNOUSUPNMISQ-UHFFFAOYSA-N
MW390.16 g/mol
LogP6.00
Rot. Bonds4

About 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene

5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene (PubChem CID 112621406) has the molecular formula C16H22Br2O and a molecular weight of 390.16 g/mol. Its IUPAC name is 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene
PubChem CID112621406
Molecular FormulaC16H22Br2O
Molecular Weight390.16 g/mol
Exact Mass388.00
IUPAC Name5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene
SMILESCCC1CCC(Oc2c(C)cc(Br)cc2CBr)CC1
InChIInChI=1S/C16H22Br2O/c1-3-12-4-6-15(7-5-12)19-16-11(2)8-14(18)9-13(16)10-17/h8-9,12,15H,3-7,10H2,1-2H3
InChIKeyCDFNOUSUPNMISQ-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.16
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-bromo-3-methyl-2-(4-methylcyclohexyl)oxyphenyl]methanol
CID 112621149
5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene
CID 112621258
9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane
CID 115962401
N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
CID 115961427
1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine
CID 107739848
1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine
CID 115962866
2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
CID 112621341
3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
CID 112621394
2-(bromomethyl)-4-chloro-1-(4-ethylcyclohexyl)oxybenzene
CID 64748532
5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene
CID 107896183
1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-4-methoxybenzene
CID 64747945
N-[[2-(4-ethylcyclohexyl)oxy-3-methylphenyl]methyl]ethanamine
CID 115952728

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene?
The IUPAC name of 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene (CID 112621406) is 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene?
The canonical SMILES for 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene is CCC1CCC(Oc2c(C)cc(Br)cc2CBr)CC1.
What is the InChIKey of 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene?
The InChIKey is CDFNOUSUPNMISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Br2O/c1-3-12-4-6-15(7-5-12)19-16-11(2)8-14(18)9-13(16)10-17/h8-9,12,15H,3-7,10H2,1-2H3.
What are the key properties of 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene?
5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene has a molecular weight of 390.16 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene is sourced from PubChem (CID 112621406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).