6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C15H12BrF2NO2 — CID 43681752

IUPAC6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESFc1ccc(F)c(CNc2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C15H12BrF2NO2/c16-11-6-14-15(21-4-3-20-14)7-13(11)19-8-9-5-10(17)1-2-12(9)18/h1-2,5-7,19H,3-4,8H2
InChIKeyRSXCZKZWBSATKZ-UHFFFAOYSA-N
MW356.17 g/mol
LogP4.11
Rot. Bonds3

About 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43681752) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43681752
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Name6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESFc1ccc(F)c(CNc2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C15H12BrF2NO2/c16-11-6-14-15(21-4-3-20-14)7-13(11)19-8-9-5-10(17)1-2-12(9)18/h1-2,5-7,19H,3-4,8H2
InChIKeyRSXCZKZWBSATKZ-UHFFFAOYSA-N
XLogP4.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine 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

6-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62121624
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
2-bromo-5-chloro-N-[(2,5-difluorophenyl)methyl]-4-methylaniline
CID 104722778
4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 107737691
2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 61391014
5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 122157326
6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62085901
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43681752) is 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Fc1ccc(F)c(CNc2cc3c(cc2Br)OCCO3)c1.
What is the InChIKey of 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is RSXCZKZWBSATKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c16-11-6-14-15(21-4-3-20-14)7-13(11)19-8-9-5-10(17)1-2-12(9)18/h1-2,5-7,19H,3-4,8H2.
What are the key properties of 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 356.17 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43681752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).