5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline

C15H13BrFNO2 — CID 43555257

IUPAC5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
SMILESFc1ccc(Br)cc1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13BrFNO2/c16-11-2-3-12(17)13(8-11)18-9-10-1-4-14-15(7-10)20-6-5-19-14/h1-4,7-8,18H,5-6,9H2
InChIKeyBWKXJANOORBQJH-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.97
Rot. Bonds3

About 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline

5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline (PubChem CID 43555257) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
PubChem CID43555257
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
SMILESFc1ccc(Br)cc1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13BrFNO2/c16-11-2-3-12(17)13(8-11)18-9-10-1-4-14-15(7-10)20-6-5-19-14/h1-4,7-8,18H,5-6,9H2
InChIKeyBWKXJANOORBQJH-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

Analyze 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
CID 43555202
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
6-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62121624
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
5-bromo-N-[(4-cyclopropylphenyl)methyl]-2-fluoroaniline
CID 79979064
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline
CID 63448939
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,5-difluoroaniline
CID 43804025
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline?
The IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline (CID 43555257) is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline is Fc1ccc(Br)cc1NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline?
The InChIKey is BWKXJANOORBQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-11-2-3-12(17)13(8-11)18-9-10-1-4-14-15(7-10)20-6-5-19-14/h1-4,7-8,18H,5-6,9H2.
What are the key properties of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline?
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-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 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline is sourced from PubChem (CID 43555257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).