3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline

C15H15F2NOS — CID 43366429

IUPAC3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline
SMILESNc1cccc(OCCCSc2ccc(F)cc2F)c1
InChIInChI=1S/C15H15F2NOS/c16-11-5-6-15(14(17)9-11)20-8-2-7-19-13-4-1-3-12(18)10-13/h1,3-6,9-10H,2,7-8,18H2
InChIKeyGBAISXURUVYVLP-UHFFFAOYSA-N
MW295.35 g/mol
LogP4.11
Rot. Bonds6

About 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline

3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline (PubChem CID 43366429) has the molecular formula C15H15F2NOS and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline
PubChem CID43366429
Molecular FormulaC15H15F2NOS
Molecular Weight295.35 g/mol
Exact Mass295.08
IUPAC Name3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline
SMILESNc1cccc(OCCCSc2ccc(F)cc2F)c1
InChIInChI=1S/C15H15F2NOS/c16-11-5-6-15(14(17)9-11)20-8-2-7-19-13-4-1-3-12(18)10-13/h1,3-6,9-10H,2,7-8,18H2
InChIKeyGBAISXURUVYVLP-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,5-difluorophenyl)sulfanylpropoxy]aniline
CID 43518988
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144
2-(2,4-difluorophenyl)sulfanylethanamine
CID 43345434
3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline
CID 82182902
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
5-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 43304229
1-(3-aminophenyl)-2-(2,4-difluorophenyl)sulfanylethanol
CID 62267773
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
3-(2,4-difluorophenoxy)aniline
CID 71424948
1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene
CID 63500217
3-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline?
The IUPAC name of 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline (CID 43366429) is 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline is Nc1cccc(OCCCSc2ccc(F)cc2F)c1.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline?
The InChIKey is GBAISXURUVYVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NOS/c16-11-5-6-15(14(17)9-11)20-8-2-7-19-13-4-1-3-12(18)10-13/h1,3-6,9-10H,2,7-8,18H2.
What are the key properties of 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline?
3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline has a molecular weight of 295.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline is sourced from PubChem (CID 43366429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).