2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline

C14H9BrClF2NO2 — CID 43168236

IUPAC2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2cc(Cl)c3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C14H9BrClF2NO2/c15-9-3-8(17)4-11(18)13(9)19-5-7-1-10(16)14-12(2-7)20-6-21-14/h1-4,19H,5-6H2
InChIKeyQQWFISMVSKGTLS-UHFFFAOYSA-N
MW376.58 g/mol
LogP4.72
Rot. Bonds3

About 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline

2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline (PubChem CID 43168236) has the molecular formula C14H9BrClF2NO2 and a molecular weight of 376.58 g/mol. Its IUPAC name is 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
PubChem CID43168236
Molecular FormulaC14H9BrClF2NO2
Molecular Weight376.58 g/mol
Exact Mass374.95
IUPAC Name2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2cc(Cl)c3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C14H9BrClF2NO2/c15-9-3-8(17)4-11(18)13(9)19-5-7-1-10(16)14-12(2-7)20-6-21-14/h1-4,19H,5-6H2
InChIKeyQQWFISMVSKGTLS-UHFFFAOYSA-N
XLogP4.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
4-[(2-bromo-4,6-difluoroanilino)methyl]-2,6-difluorophenol
CID 79891767
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
CID 64782974
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
2-bromo-6-chloro-N-[(3,5-difluorophenyl)methyl]-4-fluoroaniline
CID 107610048

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline?
The IUPAC name of 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline (CID 43168236) is 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline.
What is the SMILES notation for 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline?
The canonical SMILES for 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline is Fc1cc(F)c(NCc2cc(Cl)c3c(c2)OCO3)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline?
The InChIKey is QQWFISMVSKGTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF2NO2/c15-9-3-8(17)4-11(18)13(9)19-5-7-1-10(16)14-12(2-7)20-6-21-14/h1-4,19H,5-6H2.
What are the key properties of 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline?
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline has a molecular weight of 376.58 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline is sourced from PubChem (CID 43168236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).