1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol

C22H27Br3O2 — CID 161332440

IUPAC1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol
SMILESBrCC1CCC1.Brc1ccc(OCC2CCC2)cc1.Oc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO.C6H5BrO.C5H9Br/c12-10-4-6-11(7-5-10)13-8-9-2-1-3-9;7-5-1-3-6(8)4-2-5;6-4-5-2-1-3-5/h4-7,9H,1-3,8H2;1-4,8H;5H,1-4H2
InChIKeyVLPHHMWIVMOVKN-UHFFFAOYSA-N
MW563.17 g/mol
LogP7.96
Rot. Bonds4

About 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol

1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol (PubChem CID 161332440) has the molecular formula C22H27Br3O2 and a molecular weight of 563.17 g/mol. Its IUPAC name is 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol.

Molecular Properties

Compound Name1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol
PubChem CID161332440
Molecular FormulaC22H27Br3O2
Molecular Weight563.17 g/mol
Exact Mass559.96
IUPAC Name1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol
SMILESBrCC1CCC1.Brc1ccc(OCC2CCC2)cc1.Oc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO.C6H5BrO.C5H9Br/c12-10-4-6-11(7-5-10)13-8-9-2-1-3-9;7-5-1-3-6(8)4-2-5;6-4-5-2-1-3-5/h4-7,9H,1-3,8H2;1-4,8H;5H,1-4H2
InChIKeyVLPHHMWIVMOVKN-UHFFFAOYSA-N
XLogP7.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.17
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(4-hydroxyphenoxy)methyl]cyclohexyl]methoxy]phenol
CID 118229789
1-(2-bromoethyl)-4-(cyclobutylmethoxy)benzene
CID 121494002
1-(bromomethyl)-4-(cyclopentylmethoxy)benzene
CID 61343018
4-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenol
CID 165429310
4-(cyclobutylmethoxy)benzenethiol
CID 97179596
[3-[(4-bromophenoxy)methyl]azetidin-1-yl]-cyclobutylmethanone
CID 146015331
1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol
CID 161232108
3-bromo-6-(cyclopropylmethoxy)phenanthrene
CID 86614878
2-(4-bromophenoxy)-N-(cyclobutylmethyl)acetamide
CID 94168869
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
1-[4-(cyclobutylmethoxy)phenyl]propan-1-one
CID 65459422
cyclohexylmethoxybenzene
CID 14399287

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol?
The IUPAC name of 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol (CID 161332440) is 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol.
What is the SMILES notation for 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol?
The canonical SMILES for 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol is BrCC1CCC1.Brc1ccc(OCC2CCC2)cc1.Oc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol?
The InChIKey is VLPHHMWIVMOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO.C6H5BrO.C5H9Br/c12-10-4-6-11(7-5-10)13-8-9-2-1-3-9;7-5-1-3-6(8)4-2-5;6-4-5-2-1-3-5/h4-7,9H,1-3,8H2;1-4,8H;5H,1-4H2.
What are the key properties of 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol?
1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol has a molecular weight of 563.17 g/mol, XLogP of 7.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol is sourced from PubChem (CID 161332440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).