1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene

C19H20BrI — CID 63440775

IUPAC1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene
SMILESBrC(c1ccc(C2CCCCC2)cc1)c1ccccc1I
InChIInChI=1S/C19H20BrI/c20-19(17-8-4-5-9-18(17)21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h4-5,8-14,19H,1-3,6-7H2
InChIKeyMXCIXEKLKQPRGX-UHFFFAOYSA-N
MW455.18 g/mol
LogP6.82
Rot. Bonds3

About 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene

1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene (PubChem CID 63440775) has the molecular formula C19H20BrI and a molecular weight of 455.18 g/mol. Its IUPAC name is 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene.

Molecular Properties

Compound Name1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene
PubChem CID63440775
Molecular FormulaC19H20BrI
Molecular Weight455.18 g/mol
Exact Mass453.98
IUPAC Name1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene
SMILESBrC(c1ccc(C2CCCCC2)cc1)c1ccccc1I
InChIInChI=1S/C19H20BrI/c20-19(17-8-4-5-9-18(17)21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h4-5,8-14,19H,1-3,6-7H2
InChIKeyMXCIXEKLKQPRGX-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.18
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylphenyl)-(2-fluorophenyl)methanamine
CID 43093339
2-[bromo-(4-cyclohexylphenyl)methyl]-5-chlorothiophene
CID 63440342
(4-cyclohexylphenyl)-(4-iodophenyl)methanol
CID 63427013
CID 159076923
CID 159076923
cyclohexyl-(2-iodophenyl)methanamine
CID 112630996
2-[(4-cyclohexylphenyl)-[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methyl]-6-(2-hydroxyphenyl)phenol
CID 139476041
2-bromo-1-(4-cyclohexylphenyl)ethanol
CID 116863188
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
1-(3-cyclobutylphenyl)-1-(2-iodophenyl)-N-methylmethanamine
CID 105053633
(2-bromofuran-3-yl)-(4-cyclohexylphenyl)methanol
CID 106855338
2-[bromo-(4-cyclohexylphenyl)methyl]oxane
CID 63440343
cyclopentylbenzene;iron
CID 158512704

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene?
The IUPAC name of 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene (CID 63440775) is 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene.
What is the SMILES notation for 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene?
The canonical SMILES for 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene is BrC(c1ccc(C2CCCCC2)cc1)c1ccccc1I.
What is the InChIKey of 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene?
The InChIKey is MXCIXEKLKQPRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrI/c20-19(17-8-4-5-9-18(17)21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h4-5,8-14,19H,1-3,6-7H2.
What are the key properties of 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene?
1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene has a molecular weight of 455.18 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-cyclohexylphenyl)methyl]-2-iodobenzene is sourced from PubChem (CID 63440775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).