2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline

C15H14FNO2S — CID 78985185

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14FNO2S/c16-11-1-3-13(17)10(7-11)9-20-12-2-4-14-15(8-12)19-6-5-18-14/h1-4,7-8H,5-6,9,17H2
InChIKeyJJPRKSSKMZBFRU-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.47
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline (PubChem CID 78985185) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
PubChem CID78985185
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14FNO2S/c16-11-1-3-13(17)10(7-11)9-20-12-2-4-14-15(8-12)19-6-5-18-14/h1-4,7-8H,5-6,9,17H2
InChIKeyJJPRKSSKMZBFRU-UHFFFAOYSA-N
XLogP3.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.47
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

7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43518985
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
CID 79128335
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260248
3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline
CID 115478403
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 43299353
N-(2,5-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7457680

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline (CID 78985185) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline is Nc1ccc(F)cc1CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline?
The InChIKey is JJPRKSSKMZBFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-11-1-3-13(17)10(7-11)9-20-12-2-4-14-15(8-12)19-6-5-18-14/h1-4,7-8H,5-6,9,17H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline has a molecular weight of 291.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline is sourced from PubChem (CID 78985185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).