4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline

C14H9Br2F2NO2 — CID 65469458

IUPAC4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H9Br2F2NO2/c15-8-2-10(17)14(11(18)3-8)19-5-7-1-12-13(4-9(7)16)21-6-20-12/h1-4,19H,5-6H2
InChIKeyVPLGRYBGVXOZOP-UHFFFAOYSA-N
MW421.04 g/mol
LogP4.83
Rot. Bonds3

About 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline

4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline (PubChem CID 65469458) has the molecular formula C14H9Br2F2NO2 and a molecular weight of 421.04 g/mol. Its IUPAC name is 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
PubChem CID65469458
Molecular FormulaC14H9Br2F2NO2
Molecular Weight421.04 g/mol
Exact Mass418.90
IUPAC Name4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H9Br2F2NO2/c15-8-2-10(17)14(11(18)3-8)19-5-7-1-12-13(4-9(7)16)21-6-20-12/h1-4,19H,5-6H2
InChIKeyVPLGRYBGVXOZOP-UHFFFAOYSA-N
XLogP4.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.04
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,6-difluoroaniline
CID 66155639
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79054369
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469956
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65467746
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
CID 62317150
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline
CID 82860190
2-[(4-bromo-2,6-difluoroanilino)methyl]phenol
CID 65468718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline?
The IUPAC name of 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline (CID 65469458) is 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline is Fc1cc(Br)cc(F)c1NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline?
The InChIKey is VPLGRYBGVXOZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F2NO2/c15-8-2-10(17)14(11(18)3-8)19-5-7-1-12-13(4-9(7)16)21-6-20-12/h1-4,19H,5-6H2.
What are the key properties of 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline?
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline has a molecular weight of 421.04 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline is sourced from PubChem (CID 65469458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).