2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene

C12H11Br3ClFO2 — CID 54485733

IUPAC2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene
SMILESFc1cc(OCC=C(Br)Br)cc(Cl)c1OCCCBr
InChIInChI=1S/C12H11Br3ClFO2/c13-3-1-4-19-12-9(16)6-8(7-10(12)17)18-5-2-11(14)15/h2,6-7H,1,3-5H2
InChIKeyXSEFBFQBSTVSLN-UHFFFAOYSA-N
MW481.38 g/mol
LogP5.65
Rot. Bonds7

About 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene

2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene (PubChem CID 54485733) has the molecular formula C12H11Br3ClFO2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene.

Molecular Properties

Compound Name2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene
PubChem CID54485733
Molecular FormulaC12H11Br3ClFO2
Molecular Weight481.38 g/mol
Exact Mass477.80
IUPAC Name2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene
SMILESFc1cc(OCC=C(Br)Br)cc(Cl)c1OCCCBr
InChIInChI=1S/C12H11Br3ClFO2/c13-3-1-4-19-12-9(16)6-8(7-10(12)17)18-5-2-11(14)15/h2,6-7H,1,3-5H2
InChIKeyXSEFBFQBSTVSLN-UHFFFAOYSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.65
H-Bond Donors ≤ 50
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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Related Compounds

N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine
CID 22006787
1,3-dichloro-2,5-bis(3,3-dibromoprop-2-enoxy)benzene
CID 54158760
N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
CID 22963850
1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methoxybenzene
CID 18725414
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
CID 22963408
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
CID 22963372
2-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]ethanamine
CID 22006865
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
CID 22963879
1,3-dichloro-5-(4-chlorophenoxy)-2-(3,3-dibromoprop-2-enoxy)benzene
CID 139662682

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene?
The IUPAC name of 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene (CID 54485733) is 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene.
What is the SMILES notation for 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene?
The canonical SMILES for 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene is Fc1cc(OCC=C(Br)Br)cc(Cl)c1OCCCBr.
What is the InChIKey of 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene?
The InChIKey is XSEFBFQBSTVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br3ClFO2/c13-3-1-4-19-12-9(16)6-8(7-10(12)17)18-5-2-11(14)15/h2,6-7H,1,3-5H2.
What are the key properties of 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene?
2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene has a molecular weight of 481.38 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene is sourced from PubChem (CID 54485733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).