2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline

C15H13BrFNO2S — CID 79128335

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H13BrFNO2S/c16-11-7-14-13(19-3-4-20-14)5-9(11)8-21-15-6-10(17)1-2-12(15)18/h1-2,5-7H,3-4,8,18H2
InChIKeyPVJRNRRZGGESET-UHFFFAOYSA-N
MW370.24 g/mol
LogP4.23
Rot. Bonds3

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79128335) has the molecular formula C15H13BrFNO2S and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
PubChem CID79128335
Molecular FormulaC15H13BrFNO2S
Molecular Weight370.24 g/mol
Exact Mass368.98
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H13BrFNO2S/c16-11-7-14-13(19-3-4-20-14)5-9(11)8-21-15-6-10(17)1-2-12(15)18/h1-2,5-7H,3-4,8,18H2
InChIKeyPVJRNRRZGGESET-UHFFFAOYSA-N
XLogP4.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-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

4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43518985
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 43299353
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
CID 78985185
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79128352
5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 7434461
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46634176
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346
2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
CID 79148127
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline (CID 79128335) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline is Nc1ccc(F)cc1SCc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is PVJRNRRZGGESET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2S/c16-11-7-14-13(19-3-4-20-14)5-9(11)8-21-15-6-10(17)1-2-12(15)18/h1-2,5-7H,3-4,8,18H2.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 370.24 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79128335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).