2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline

C16H17F2NOS — CID 59310122

IUPAC2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline
SMILESCOc1cc(F)c(N)cc1SC(C)(C)c1cccc(F)c1
InChIInChI=1S/C16H17F2NOS/c1-16(2,10-5-4-6-11(17)7-10)21-15-9-13(19)12(18)8-14(15)20-3/h4-9H,19H2,1-3H3
InChIKeyITKXKKYDSAJKPW-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.58
Rot. Bonds4

About 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline

2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline (PubChem CID 59310122) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline
PubChem CID59310122
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline
SMILESCOc1cc(F)c(N)cc1SC(C)(C)c1cccc(F)c1
InChIInChI=1S/C16H17F2NOS/c1-16(2,10-5-4-6-11(17)7-10)21-15-9-13(19)12(18)8-14(15)20-3/h4-9H,19H2,1-3H3
InChIKeyITKXKKYDSAJKPW-UHFFFAOYSA-N
XLogP4.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.58
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 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline?
The IUPAC name of 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline (CID 59310122) is 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline.
What is the SMILES notation for 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline?
The canonical SMILES for 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline is COc1cc(F)c(N)cc1SC(C)(C)c1cccc(F)c1.
What is the InChIKey of 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline?
The InChIKey is ITKXKKYDSAJKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-16(2,10-5-4-6-11(17)7-10)21-15-9-13(19)12(18)8-14(15)20-3/h4-9H,19H2,1-3H3.
What are the key properties of 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline?
2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline has a molecular weight of 309.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(3-fluorophenyl)propan-2-ylsulfanyl]-4-methoxyaniline is sourced from PubChem (CID 59310122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).