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

C14H14FNO2S — CID 83008044

IUPAC2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2cccc(F)c2)cc1OC
InChIInChI=1S/C14H14FNO2S/c1-17-12-7-11(16)14(8-13(12)18-2)19-10-5-3-4-9(15)6-10/h3-8H,16H2,1-2H3
InChIKeyUQJOCZLHUJKXAY-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.58
Rot. Bonds4

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

2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline (PubChem CID 83008044) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline
PubChem CID83008044
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2cccc(F)c2)cc1OC
InChIInChI=1S/C14H14FNO2S/c1-17-12-7-11(16)14(8-13(12)18-2)19-10-5-3-4-9(15)6-10/h3-8H,16H2,1-2H3
InChIKeyUQJOCZLHUJKXAY-UHFFFAOYSA-N
XLogP3.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.58
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-fluorophenyl)sulfanyl-4,5-dimethoxyaniline?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline (CID 83008044) is 2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline is COc1cc(N)c(Sc2cccc(F)c2)cc1OC.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline?
The InChIKey is UQJOCZLHUJKXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-17-12-7-11(16)14(8-13(12)18-2)19-10-5-3-4-9(15)6-10/h3-8H,16H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline?
2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline has a molecular weight of 279.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-4,5-dimethoxyaniline is sourced from PubChem (CID 83008044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).