5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline

C14H10Br2FNO2 — CID 43555204

IUPAC5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
SMILESFc1ccc(Br)cc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H10Br2FNO2/c15-9-1-2-11(17)12(5-9)18-6-8-3-10(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyZIYNHMFDJGBAQD-UHFFFAOYSA-N
MW403.05 g/mol
LogP4.69
Rot. Bonds3

About 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline

5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline (PubChem CID 43555204) has the molecular formula C14H10Br2FNO2 and a molecular weight of 403.05 g/mol. Its IUPAC name is 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
PubChem CID43555204
Molecular FormulaC14H10Br2FNO2
Molecular Weight403.05 g/mol
Exact Mass400.91
IUPAC Name5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
SMILESFc1ccc(Br)cc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H10Br2FNO2/c15-9-1-2-11(17)12(5-9)18-6-8-3-10(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyZIYNHMFDJGBAQD-UHFFFAOYSA-N
XLogP4.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.05
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
CID 43555202
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
CID 43580238
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline?
The IUPAC name of 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline (CID 43555204) is 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline is Fc1ccc(Br)cc1NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline?
The InChIKey is ZIYNHMFDJGBAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2FNO2/c15-9-1-2-11(17)12(5-9)18-6-8-3-10(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2.
What are the key properties of 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline?
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline has a molecular weight of 403.05 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 43555204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).