1-(4-bromobutoxy)-3-(bromomethyl)benzene

C11H14Br2O — CID 177328474

IUPAC1-(4-bromobutoxy)-3-(bromomethyl)benzene
SMILESBrCCCCOc1cccc(CBr)c1
InChIInChI=1S/C11H14Br2O/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h3-5,8H,1-2,6-7,9H2
InChIKeyJPMBPACBNSJIJL-UHFFFAOYSA-N
MW322.04 g/mol
LogP4.14
Rot. Bonds6

About 1-(4-bromobutoxy)-3-(bromomethyl)benzene

1-(4-bromobutoxy)-3-(bromomethyl)benzene (PubChem CID 177328474) has the molecular formula C11H14Br2O and a molecular weight of 322.04 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-3-(bromomethyl)benzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-3-(bromomethyl)benzene
PubChem CID177328474
Molecular FormulaC11H14Br2O
Molecular Weight322.04 g/mol
Exact Mass319.94
IUPAC Name1-(4-bromobutoxy)-3-(bromomethyl)benzene
SMILESBrCCCCOc1cccc(CBr)c1
InChIInChI=1S/C11H14Br2O/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h3-5,8H,1-2,6-7,9H2
InChIKeyJPMBPACBNSJIJL-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.04
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
1-(4-bromobutoxy)-3-ethylbenzene
CID 43165198
1,3-bis(10-bromodecoxy)benzene
CID 11800753
1-(bromomethyl)-3-pent-4-enoxybenzene
CID 86076126
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
1-(4-bromobutoxy)-3-ethoxybenzene
CID 62338454
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315
3-(6-bromohexoxy)benzonitrile
CID 13450889
2-[2-[3-(bromomethyl)phenoxy]ethyl]oxolane
CID 65163188
3-(6-bromohexoxy)benzamide
CID 59402930
3-(10-bromodecoxy)benzamide
CID 59402968

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-3-(bromomethyl)benzene?
The IUPAC name of 1-(4-bromobutoxy)-3-(bromomethyl)benzene (CID 177328474) is 1-(4-bromobutoxy)-3-(bromomethyl)benzene.
What is the SMILES notation for 1-(4-bromobutoxy)-3-(bromomethyl)benzene?
The canonical SMILES for 1-(4-bromobutoxy)-3-(bromomethyl)benzene is BrCCCCOc1cccc(CBr)c1.
What is the InChIKey of 1-(4-bromobutoxy)-3-(bromomethyl)benzene?
The InChIKey is JPMBPACBNSJIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2O/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 1-(4-bromobutoxy)-3-(bromomethyl)benzene?
1-(4-bromobutoxy)-3-(bromomethyl)benzene has a molecular weight of 322.04 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-3-(bromomethyl)benzene is sourced from PubChem (CID 177328474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).