1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene

C13H6BrCl3F2O — CID 106269847

IUPAC1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene
SMILESFc1ccc(Br)c(F)c1COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H6BrCl3F2O/c14-7-1-2-11(18)6(13(7)19)5-20-12-4-9(16)8(15)3-10(12)17/h1-4H,5H2
InChIKeySUMBITXVVAVRHA-UHFFFAOYSA-N
MW402.45 g/mol
LogP6.27
Rot. Bonds3

About 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene

1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene (PubChem CID 106269847) has the molecular formula C13H6BrCl3F2O and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene
PubChem CID106269847
Molecular FormulaC13H6BrCl3F2O
Molecular Weight402.45 g/mol
Exact Mass399.86
IUPAC Name1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene
SMILESFc1ccc(Br)c(F)c1COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H6BrCl3F2O/c14-7-1-2-11(18)6(13(7)19)5-20-12-4-9(16)8(15)3-10(12)17/h1-4H,5H2
InChIKeySUMBITXVVAVRHA-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline
CID 106262854
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
[2-[(3-bromo-2,6-difluorophenyl)methoxy]-5-chlorophenyl]methanol
CID 106264375
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121
[3-bromo-4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262966
2-[2-[(3-bromo-2,6-difluorophenyl)methoxy]-6-chlorophenyl]ethanamine
CID 106269272
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856
4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 106264054
2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
CID 106262844
1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanone
CID 106264072
1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene
CID 106264490
(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol
CID 106264434

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene?
The IUPAC name of 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene (CID 106269847) is 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene.
What is the SMILES notation for 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene?
The canonical SMILES for 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene is Fc1ccc(Br)c(F)c1COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene?
The InChIKey is SUMBITXVVAVRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl3F2O/c14-7-1-2-11(18)6(13(7)19)5-20-12-4-9(16)8(15)3-10(12)17/h1-4H,5H2.
What are the key properties of 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene?
1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene has a molecular weight of 402.45 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene is sourced from PubChem (CID 106269847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).