2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol

C13H9Br2ClFNO — CID 107610553

IUPAC2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
SMILESOc1c(Br)cccc1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C13H9Br2ClFNO/c14-9-3-1-2-7(13(9)19)6-18-12-10(15)4-8(17)5-11(12)16/h1-5,18-19H,6H2
InChIKeyIDLGKVNDYRPSTP-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.32
Rot. Bonds3

About 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol

2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol (PubChem CID 107610553) has the molecular formula C13H9Br2ClFNO and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
PubChem CID107610553
Molecular FormulaC13H9Br2ClFNO
Molecular Weight409.48 g/mol
Exact Mass406.87
IUPAC Name2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
SMILESOc1c(Br)cccc1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C13H9Br2ClFNO/c14-9-3-1-2-7(13(9)19)6-18-12-10(15)4-8(17)5-11(12)16/h1-5,18-19H,6H2
InChIKeyIDLGKVNDYRPSTP-UHFFFAOYSA-N
XLogP5.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[(2,6-dichloro-4-fluoroanilino)methyl]phenol
CID 112607220
N-[(2-bromophenyl)methyl]-2,6-dichloro-4-fluoroaniline
CID 83076808
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107610536
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 107610451
2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 62810492
2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107610737
2-bromo-6-chloro-N-[(3,5-difluorophenyl)methyl]-4-fluoroaniline
CID 107610048
2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
CID 112606366

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol (CID 107610553) is 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol is Oc1c(Br)cccc1CNc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol?
The InChIKey is IDLGKVNDYRPSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClFNO/c14-9-3-1-2-7(13(9)19)6-18-12-10(15)4-8(17)5-11(12)16/h1-5,18-19H,6H2.
What are the key properties of 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol?
2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol has a molecular weight of 409.48 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol is sourced from PubChem (CID 107610553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).