[3-(bromomethyl)cyclohexyl]benzene

C13H17Br — CID 174846127

IUPAC[3-(bromomethyl)cyclohexyl]benzene
SMILESBrCC1CCCC(c2ccccc2)C1
InChIInChI=1S/C13H17Br/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2
InChIKeyBBEGVFMYKKVWPR-UHFFFAOYSA-N
MW253.18 g/mol
LogP4.36
Rot. Bonds2

About [3-(bromomethyl)cyclohexyl]benzene

[3-(bromomethyl)cyclohexyl]benzene (PubChem CID 174846127) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is [3-(bromomethyl)cyclohexyl]benzene.

Molecular Properties

Compound Name[3-(bromomethyl)cyclohexyl]benzene
PubChem CID174846127
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name[3-(bromomethyl)cyclohexyl]benzene
SMILESBrCC1CCCC(c2ccccc2)C1
InChIInChI=1S/C13H17Br/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2
InChIKeyBBEGVFMYKKVWPR-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[(1R,3S)-3-phenylcyclohexyl]ethanamine
CID 162654109
N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine
CID 162671258
[(1S,3R)-3-methylcyclohexyl]benzene
CID 134965435
[(1S,3R)-3-phenylcyclopentyl]methanamine
CID 95435355
[(1R,3S)-3-phenylcyclopentyl]methanamine
CID 95435358
cyclopentylbenzene;iron
CID 158512704
2-(3-phenylcyclobutyl)ethanol
CID 132580222
trans-(1R,3R)-3-phenylcycloheptan-1-ol
CID 95376716
1-bromo-4-(3-propylcyclohexyl)benzene
CID 141294592
(1S)-3-phenylcyclohexane-1-carbaldehyde
CID 57073826
CID 159076923
CID 159076923
1-[[(1R,3R)-3-phenylcyclohexyl]methyl]-4-pyridin-2-ylpiperazine
CID 142637683

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)cyclohexyl]benzene?
The IUPAC name of [3-(bromomethyl)cyclohexyl]benzene (CID 174846127) is [3-(bromomethyl)cyclohexyl]benzene.
What is the SMILES notation for [3-(bromomethyl)cyclohexyl]benzene?
The canonical SMILES for [3-(bromomethyl)cyclohexyl]benzene is BrCC1CCCC(c2ccccc2)C1.
What is the InChIKey of [3-(bromomethyl)cyclohexyl]benzene?
The InChIKey is BBEGVFMYKKVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2.
What are the key properties of [3-(bromomethyl)cyclohexyl]benzene?
[3-(bromomethyl)cyclohexyl]benzene has a molecular weight of 253.18 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)cyclohexyl]benzene is sourced from PubChem (CID 174846127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).