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

C13H7Br2F4N — CID 106263798

IUPAC5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2c(F)ccc(Br)c2F)cc1Br
InChIInChI=1S/C13H7Br2F4N/c14-7-1-2-9(16)6(13(7)19)5-20-12-3-8(15)10(17)4-11(12)18/h1-4,20H,5H2
InChIKeyKZFXPPPAGRLKSX-UHFFFAOYSA-N
MW413.01 g/mol
LogP5.38
Rot. Bonds3

About 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline

5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline (PubChem CID 106263798) has the molecular formula C13H7Br2F4N and a molecular weight of 413.01 g/mol. Its IUPAC name is 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
PubChem CID106263798
Molecular FormulaC13H7Br2F4N
Molecular Weight413.01 g/mol
Exact Mass410.89
IUPAC Name5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2c(F)ccc(Br)c2F)cc1Br
InChIInChI=1S/C13H7Br2F4N/c14-7-1-2-9(16)6(13(7)19)5-20-12-3-8(15)10(17)4-11(12)18/h1-4,20H,5H2
InChIKeyKZFXPPPAGRLKSX-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 55.38
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]-2,4-difluoroaniline
CID 106263145
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline
CID 106263519
2-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylaniline
CID 106263661
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102853232
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dichloroaniline
CID 106263110
N-[(3-bromo-2,6-difluorophenyl)methyl]naphthalen-1-amine
CID 106263071
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylaniline
CID 106263591
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylaniline
CID 106263151
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline
CID 106263674
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,6-dimethylaniline
CID 106263172
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline
CID 106272327

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline (CID 106263798) is 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline is Fc1cc(F)c(NCc2c(F)ccc(Br)c2F)cc1Br.
What is the InChIKey of 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline?
The InChIKey is KZFXPPPAGRLKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F4N/c14-7-1-2-9(16)6(13(7)19)5-20-12-3-8(15)10(17)4-11(12)18/h1-4,20H,5H2.
What are the key properties of 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline?
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline has a molecular weight of 413.01 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 106263798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).