2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline

C14H13F2NO2S — CID 83008317

IUPAC2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C14H13F2NO2S/c1-18-12-6-11(17)14(7-13(12)19-2)20-8-3-4-9(15)10(16)5-8/h3-7H,17H2,1-2H3
InChIKeyMSJTUVDBAJZXJY-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.72
Rot. Bonds4

About 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline

2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline (PubChem CID 83008317) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline
PubChem CID83008317
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C14H13F2NO2S/c1-18-12-6-11(17)14(7-13(12)19-2)20-8-3-4-9(15)10(16)5-8/h3-7H,17H2,1-2H3
InChIKeyMSJTUVDBAJZXJY-UHFFFAOYSA-N
XLogP3.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline (CID 83008317) is 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline is COc1cc(N)c(Sc2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline?
The InChIKey is MSJTUVDBAJZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-18-12-6-11(17)14(7-13(12)19-2)20-8-3-4-9(15)10(16)5-8/h3-7H,17H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline?
2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline has a molecular weight of 297.33 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-4,5-dimethoxyaniline is sourced from PubChem (CID 83008317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).