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

C15H13F2NO2S — CID 43518985

IUPAC7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CSc1cc(F)ccc1F)OCCO2
InChIInChI=1S/C15H13F2NO2S/c16-10-1-2-11(17)15(6-10)21-8-9-5-13-14(7-12(9)18)20-4-3-19-13/h1-2,5-7H,3-4,8,18H2
InChIKeyBRNJNUIZQMNGFG-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.61
Rot. Bonds3

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

7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43518985) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43518985
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CSc1cc(F)ccc1F)OCCO2
InChIInChI=1S/C15H13F2NO2S/c16-10-1-2-11(17)15(6-10)21-8-9-5-13-14(7-12(9)18)20-4-3-19-13/h1-2,5-7H,3-4,8,18H2
InChIKeyBRNJNUIZQMNGFG-UHFFFAOYSA-N
XLogP3.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
CID 79128335
7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260276
7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260248
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
CID 78985185
5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 64767853
[4-[(2,5-difluorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 43530758
7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61347448
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
8-[(2,5-difluorophenyl)sulfanylmethyl]quinolin-5-amine
CID 43518973
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol
CID 66115186

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43518985) is 7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Nc1cc2c(cc1CSc1cc(F)ccc1F)OCCO2.
What is the InChIKey of 7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is BRNJNUIZQMNGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c16-10-1-2-11(17)15(6-10)21-8-9-5-13-14(7-12(9)18)20-4-3-19-13/h1-2,5-7H,3-4,8,18H2.
What are the key properties of 7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 309.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43518985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).