2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline

C15H13BrFNO2 — CID 107632697

IUPAC2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
SMILESFc1ccc(Br)c(NCc2cccc3c2OCCO3)c1
InChIInChI=1S/C15H13BrFNO2/c16-12-5-4-11(17)8-13(12)18-9-10-2-1-3-14-15(10)20-7-6-19-14/h1-5,8,18H,6-7,9H2
InChIKeyYTNPSVUAQBLRKW-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.97
Rot. Bonds3

About 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline

2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline (PubChem CID 107632697) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
PubChem CID107632697
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
SMILESFc1ccc(Br)c(NCc2cccc3c2OCCO3)c1
InChIInChI=1S/C15H13BrFNO2/c16-12-5-4-11(17)8-13(12)18-9-10-2-1-3-14-15(10)20-7-6-19-14/h1-5,8,18H,6-7,9H2
InChIKeyYTNPSVUAQBLRKW-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43736621
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
CID 61036848
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681752
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-4-methylaniline
CID 43583784
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
CID 61210593
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline?
The IUPAC name of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline (CID 107632697) is 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline.
What is the SMILES notation for 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline?
The canonical SMILES for 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline is Fc1ccc(Br)c(NCc2cccc3c2OCCO3)c1.
What is the InChIKey of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline?
The InChIKey is YTNPSVUAQBLRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-12-5-4-11(17)8-13(12)18-9-10-2-1-3-14-15(10)20-7-6-19-14/h1-5,8,18H,6-7,9H2.
What are the key properties of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline?
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline has a molecular weight of 338.18 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline is sourced from PubChem (CID 107632697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).