2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline

C13H9Br2F2NO — CID 106262844

IUPAC2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
SMILESNc1cccc(OCc2c(F)ccc(Br)c2F)c1Br
InChIInChI=1S/C13H9Br2F2NO/c14-8-4-5-9(16)7(13(8)17)6-19-11-3-1-2-10(18)12(11)15/h1-5H,6,18H2
InChIKeyCRLSPSTVHIZLOC-UHFFFAOYSA-N
MW393.03 g/mol
LogP4.65
Rot. Bonds3

About 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline

2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline (PubChem CID 106262844) has the molecular formula C13H9Br2F2NO and a molecular weight of 393.03 g/mol. Its IUPAC name is 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline.

Molecular Properties

Compound Name2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
PubChem CID106262844
Molecular FormulaC13H9Br2F2NO
Molecular Weight393.03 g/mol
Exact Mass390.90
IUPAC Name2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
SMILESNc1cccc(OCc2c(F)ccc(Br)c2F)c1Br
InChIInChI=1S/C13H9Br2F2NO/c14-8-4-5-9(16)7(13(8)17)6-19-11-3-1-2-10(18)12(11)15/h1-5H,6,18H2
InChIKeyCRLSPSTVHIZLOC-UHFFFAOYSA-N
XLogP4.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.03
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline
CID 106262816
2-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanamine
CID 106269112
2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline
CID 106262854
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856
2-[2-[(3-bromo-2,6-difluorophenyl)methoxy]-6-chlorophenyl]ethanamine
CID 106269272
1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 106269159
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121
1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanone
CID 106264072
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene
CID 106269847
[3-bromo-4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262966
[3-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262960

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline?
The IUPAC name of 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline (CID 106262844) is 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline.
What is the SMILES notation for 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline?
The canonical SMILES for 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline is Nc1cccc(OCc2c(F)ccc(Br)c2F)c1Br.
What is the InChIKey of 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline?
The InChIKey is CRLSPSTVHIZLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2F2NO/c14-8-4-5-9(16)7(13(8)17)6-19-11-3-1-2-10(18)12(11)15/h1-5H,6,18H2.
What are the key properties of 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline?
2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline has a molecular weight of 393.03 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline is sourced from PubChem (CID 106262844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).