1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene

C12H5Br4FO — CID 87997312

IUPAC1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene
SMILESFc1c(Br)cc(Br)c(Oc2cccc(Br)c2)c1Br
InChIInChI=1S/C12H5Br4FO/c13-6-2-1-3-7(4-6)18-12-9(15)5-8(14)11(17)10(12)16/h1-5H
InChIKeyLHIWTKSINUWYMW-UHFFFAOYSA-N
MW503.79 g/mol
LogP6.67
Rot. Bonds2

About 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene

1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene (PubChem CID 87997312) has the molecular formula C12H5Br4FO and a molecular weight of 503.79 g/mol. Its IUPAC name is 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene.

Molecular Properties

Compound Name1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene
PubChem CID87997312
Molecular FormulaC12H5Br4FO
Molecular Weight503.79 g/mol
Exact Mass499.71
IUPAC Name1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene
SMILESFc1c(Br)cc(Br)c(Oc2cccc(Br)c2)c1Br
InChIInChI=1S/C12H5Br4FO/c13-6-2-1-3-7(4-6)18-12-9(15)5-8(14)11(17)10(12)16/h1-5H
InChIKeyLHIWTKSINUWYMW-UHFFFAOYSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.79
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-bromophenoxy)-3,5-difluorophenyl]ethanamine
CID 63802444
1,2,3,5-tetrabromo-4-(3,4-dibromophenoxy)benzene
CID 86208463
1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine
CID 63802603
2-[2-(3-bromophenoxy)-6-fluorophenyl]ethanamine
CID 114066145
4-(6-bromonaphthalen-2-yl)oxy-3,5-difluoroaniline
CID 63456932
CID 57202540
CID 57202540
5-bromo-2-(3-bromophenoxy)aniline
CID 29030936
2-bromo-6-(3-bromophenoxy)pyridine
CID 63962984
3,5-difluoro-4-(3-fluorophenoxy)aniline
CID 54902903
(1S)-1-[2-(3-bromophenoxy)-6-fluorophenyl]ethanol
CID 78941624
[3-(3-bromophenoxy)phenyl]-(3-bromophenyl)methanone
CID 22494542
bis[4-(3-bromophenoxy)phenyl]methanone
CID 22494465

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene?
The IUPAC name of 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene (CID 87997312) is 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene.
What is the SMILES notation for 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene?
The canonical SMILES for 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene is Fc1c(Br)cc(Br)c(Oc2cccc(Br)c2)c1Br.
What is the InChIKey of 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene?
The InChIKey is LHIWTKSINUWYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br4FO/c13-6-2-1-3-7(4-6)18-12-9(15)5-8(14)11(17)10(12)16/h1-5H.
What are the key properties of 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene?
1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene has a molecular weight of 503.79 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribromo-2-(3-bromophenoxy)-4-fluorobenzene is sourced from PubChem (CID 87997312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).