4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline

C13H8Br2F3N — CID 106263519

IUPAC4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2c(F)ccc(Br)c2F)ccc1Br
InChIInChI=1S/C13H8Br2F3N/c14-9-2-1-7(5-12(9)17)19-6-8-11(16)4-3-10(15)13(8)18/h1-5,19H,6H2
InChIKeyKEQWGUVFHIHESY-UHFFFAOYSA-N
MW395.02 g/mol
LogP5.24
Rot. Bonds3

About 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline

4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline (PubChem CID 106263519) has the molecular formula C13H8Br2F3N and a molecular weight of 395.02 g/mol. Its IUPAC name is 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline
PubChem CID106263519
Molecular FormulaC13H8Br2F3N
Molecular Weight395.02 g/mol
Exact Mass392.90
IUPAC Name4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2c(F)ccc(Br)c2F)ccc1Br
InChIInChI=1S/C13H8Br2F3N/c14-9-2-1-7(5-12(9)17)19-6-8-11(16)4-3-10(15)13(8)18/h1-5,19H,6H2
InChIKeyKEQWGUVFHIHESY-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.02
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 106263207
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dichloroaniline
CID 106263110
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263145
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline
CID 106263674
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-3-fluoroaniline
CID 65437532
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,6-dimethylaniline
CID 106263172
2-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylaniline
CID 106263661
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methylpyrazol-4-amine
CID 106263562
4-bromo-3-fluoro-N-prop-2-ynylaniline
CID 65433721
4-bromo-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 65436509
4-bromo-3-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 65437656

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline?
The IUPAC name of 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline (CID 106263519) is 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline is Fc1cc(NCc2c(F)ccc(Br)c2F)ccc1Br.
What is the InChIKey of 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline?
The InChIKey is KEQWGUVFHIHESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F3N/c14-9-2-1-7(5-12(9)17)19-6-8-11(16)4-3-10(15)13(8)18/h1-5,19H,6H2.
What are the key properties of 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline?
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline has a molecular weight of 395.02 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline is sourced from PubChem (CID 106263519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).