1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene

C15H20BrIO — CID 114774884

IUPAC1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene
SMILESCC1CCC(CI)(OCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrIO/c1-12-5-7-15(11-17,8-6-12)18-10-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeySWKALUWKWVIIJZ-UHFFFAOYSA-N
MW423.13 g/mol
LogP5.35
Rot. Bonds4

About 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene

1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene (PubChem CID 114774884) has the molecular formula C15H20BrIO and a molecular weight of 423.13 g/mol. Its IUPAC name is 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene
PubChem CID114774884
Molecular FormulaC15H20BrIO
Molecular Weight423.13 g/mol
Exact Mass421.97
IUPAC Name1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene
SMILESCC1CCC(CI)(OCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrIO/c1-12-5-7-15(11-17,8-6-12)18-10-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeySWKALUWKWVIIJZ-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.13
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-bromophenyl)methoxy]-3-methylcyclohexyl]methanamine
CID 82832048
(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 82824551
1-[(3-bromophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60799051
N-[[1-[(3-bromophenyl)methoxy]cyclopentyl]methyl]propan-1-amine
CID 82831973
2-(3-bromophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanol
CID 116754566
N-[(3-bromophenyl)methyl]-1-cyclobutylmethanamine
CID 43298546
1-[(3-bromophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 64776203
N-[(3-bromophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 63451744
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide
CID 114314942
3-[(3-bromophenyl)methoxy]-3-methylpiperidine
CID 107385756
N-[(3-bromophenyl)methyl]-1-cyclohexylmethanamine
CID 43215546
N-[(3-bromophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63455728

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene?
The IUPAC name of 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene (CID 114774884) is 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene.
What is the SMILES notation for 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene?
The canonical SMILES for 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene is CC1CCC(CI)(OCc2cccc(Br)c2)CC1.
What is the InChIKey of 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene?
The InChIKey is SWKALUWKWVIIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrIO/c1-12-5-7-15(11-17,8-6-12)18-10-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10-11H2,1H3.
What are the key properties of 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene?
1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene has a molecular weight of 423.13 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene is sourced from PubChem (CID 114774884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).