1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol

C20H25Br3F2O2 — CID 161283859

IUPAC1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol
SMILESBrCCCCBr.Fc1ccccc1OCCCCBr.Oc1ccccc1F
InChIInChI=1S/C10H12BrFO.C6H5FO.C4H8Br2/c11-7-3-4-8-13-10-6-2-1-5-9(10)12;7-5-3-1-2-4-6(5)8;5-3-1-2-4-6/h1-2,5-6H,3-4,7-8H2;1-4,8H;1-4H2
InChIKeyVFLLPSFUVSTIHI-UHFFFAOYSA-N
MW575.13 g/mol
LogP7.47
Rot. Bonds8

About 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol

1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol (PubChem CID 161283859) has the molecular formula C20H25Br3F2O2 and a molecular weight of 575.13 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol.

Molecular Properties

Compound Name1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol
PubChem CID161283859
Molecular FormulaC20H25Br3F2O2
Molecular Weight575.13 g/mol
Exact Mass571.94
IUPAC Name1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol
SMILESBrCCCCBr.Fc1ccccc1OCCCCBr.Oc1ccccc1F
InChIInChI=1S/C10H12BrFO.C6H5FO.C4H8Br2/c11-7-3-4-8-13-10-6-2-1-5-9(10)12;7-5-3-1-2-4-6(5)8;5-3-1-2-4-6/h1-2,5-6H,3-4,7-8H2;1-4,8H;1-4H2
InChIKeyVFLLPSFUVSTIHI-UHFFFAOYSA-N
XLogP7.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol?
The IUPAC name of 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol (CID 161283859) is 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol.
What is the SMILES notation for 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol?
The canonical SMILES for 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol is BrCCCCBr.Fc1ccccc1OCCCCBr.Oc1ccccc1F.
What is the InChIKey of 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol?
The InChIKey is VFLLPSFUVSTIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO.C6H5FO.C4H8Br2/c11-7-3-4-8-13-10-6-2-1-5-9(10)12;7-5-3-1-2-4-6(5)8;5-3-1-2-4-6/h1-2,5-6H,3-4,7-8H2;1-4,8H;1-4H2.
What are the key properties of 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol?
1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol has a molecular weight of 575.13 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol is sourced from PubChem (CID 161283859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).