5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline

C16H16F3NOS — CID 59309808

IUPAC5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline
SMILESCOc1cc(F)c(N)cc1SC(C)(C)c1c(F)cccc1F
InChIInChI=1S/C16H16F3NOS/c1-16(2,15-9(17)5-4-6-10(15)18)22-14-8-12(20)11(19)7-13(14)21-3/h4-8H,20H2,1-3H3
InChIKeyKLQCPSHBFQOVDV-UHFFFAOYSA-N
MW327.37 g/mol
LogP4.72
Rot. Bonds4

About 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline

5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline (PubChem CID 59309808) has the molecular formula C16H16F3NOS and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline.

Molecular Properties

Compound Name5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline
PubChem CID59309808
Molecular FormulaC16H16F3NOS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Name5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline
SMILESCOc1cc(F)c(N)cc1SC(C)(C)c1c(F)cccc1F
InChIInChI=1S/C16H16F3NOS/c1-16(2,15-9(17)5-4-6-10(15)18)22-14-8-12(20)11(19)7-13(14)21-3/h4-8H,20H2,1-3H3
InChIKeyKLQCPSHBFQOVDV-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline?
The IUPAC name of 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline (CID 59309808) is 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline.
What is the SMILES notation for 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline?
The canonical SMILES for 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline is COc1cc(F)c(N)cc1SC(C)(C)c1c(F)cccc1F.
What is the InChIKey of 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline?
The InChIKey is KLQCPSHBFQOVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NOS/c1-16(2,15-9(17)5-4-6-10(15)18)22-14-8-12(20)11(19)7-13(14)21-3/h4-8H,20H2,1-3H3.
What are the key properties of 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline?
5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline has a molecular weight of 327.37 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-difluorophenyl)propan-2-ylsulfanyl]-2-fluoro-4-methoxyaniline is sourced from PubChem (CID 59309808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).