1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene

C16H21Br3O — CID 115927228

IUPAC1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene
SMILESBrCC(CBr)(CCOc1cccc(Br)c1)C1CCCC1
InChIInChI=1S/C16H21Br3O/c17-11-16(12-18,13-4-1-2-5-13)8-9-20-15-7-3-6-14(19)10-15/h3,6-7,10,13H,1-2,4-5,8-9,11-12H2
InChIKeyXVJXAAUGERXSEA-UHFFFAOYSA-N
MW469.06 g/mol
LogP6.18
Rot. Bonds7

About 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene

1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene (PubChem CID 115927228) has the molecular formula C16H21Br3O and a molecular weight of 469.06 g/mol. Its IUPAC name is 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene.

Molecular Properties

Compound Name1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene
PubChem CID115927228
Molecular FormulaC16H21Br3O
Molecular Weight469.06 g/mol
Exact Mass465.91
IUPAC Name1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene
SMILESBrCC(CBr)(CCOc1cccc(Br)c1)C1CCCC1
InChIInChI=1S/C16H21Br3O/c17-11-16(12-18,13-4-1-2-5-13)8-9-20-15-7-3-6-14(19)10-15/h3,6-7,10,13H,1-2,4-5,8-9,11-12H2
InChIKeyXVJXAAUGERXSEA-UHFFFAOYSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.06
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
CID 79453369
1-bromo-3-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]benzene
CID 112571168
1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene
CID 66049343
1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane
CID 63459314
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene
CID 112570401
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
2-(3-bromophenoxy)-N-(cyclohexylmethyl)-N-methylethanamine
CID 63458650
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
N-[2-[2-(3-bromophenoxy)ethyl]-2-methylpentyl]cyclopropanamine
CID 63508914

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene?
The IUPAC name of 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene (CID 115927228) is 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene.
What is the SMILES notation for 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene?
The canonical SMILES for 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene is BrCC(CBr)(CCOc1cccc(Br)c1)C1CCCC1.
What is the InChIKey of 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene?
The InChIKey is XVJXAAUGERXSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br3O/c17-11-16(12-18,13-4-1-2-5-13)8-9-20-15-7-3-6-14(19)10-15/h3,6-7,10,13H,1-2,4-5,8-9,11-12H2.
What are the key properties of 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene?
1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene has a molecular weight of 469.06 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene is sourced from PubChem (CID 115927228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).