2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline

C13H8BrCl2F2NO — CID 106262854

IUPAC2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline
SMILESNc1cc(Cl)c(Cl)cc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H8BrCl2F2NO/c14-7-1-2-10(17)6(13(7)18)5-20-12-4-9(16)8(15)3-11(12)19/h1-4H,5,19H2
InChIKeyYAWPKCQNVOFTOS-UHFFFAOYSA-N
MW383.02 g/mol
LogP5.20
Rot. Bonds3

About 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline

2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline (PubChem CID 106262854) has the molecular formula C13H8BrCl2F2NO and a molecular weight of 383.02 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline
PubChem CID106262854
Molecular FormulaC13H8BrCl2F2NO
Molecular Weight383.02 g/mol
Exact Mass380.91
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline
SMILESNc1cc(Cl)c(Cl)cc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H8BrCl2F2NO/c14-7-1-2-10(17)6(13(7)18)5-20-12-4-9(16)8(15)3-11(12)19/h1-4H,5,19H2
InChIKeyYAWPKCQNVOFTOS-UHFFFAOYSA-N
XLogP5.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.02
LogP ≤ 55.20
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

1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene
CID 106269847
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856
2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
CID 106262844
[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
3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline
CID 106262816
[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
5-bromo-2-[(2,6-difluorophenyl)methoxy]-4-fluoroaniline
CID 103482967
3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 107498575
4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 106264054

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline (CID 106262854) is 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline is Nc1cc(Cl)c(Cl)cc1OCc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline?
The InChIKey is YAWPKCQNVOFTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2F2NO/c14-7-1-2-10(17)6(13(7)18)5-20-12-4-9(16)8(15)3-11(12)19/h1-4H,5,19H2.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline?
2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline has a molecular weight of 383.02 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline is sourced from PubChem (CID 106262854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).