3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline

C11H9F2NOS — CID 61015638

IUPAC3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCc2ccco2)c(F)c1
InChIInChI=1S/C11H9F2NOS/c12-9-4-7(14)5-10(13)11(9)16-6-8-2-1-3-15-8/h1-5H,6,14H2
InChIKeyZUCUYFDBIHDTMJ-UHFFFAOYSA-N
MW241.26 g/mol
LogP3.43
Rot. Bonds3

About 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline

3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline (PubChem CID 61015638) has the molecular formula C11H9F2NOS and a molecular weight of 241.26 g/mol. Its IUPAC name is 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline
PubChem CID61015638
Molecular FormulaC11H9F2NOS
Molecular Weight241.26 g/mol
Exact Mass241.04
IUPAC Name3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCc2ccco2)c(F)c1
InChIInChI=1S/C11H9F2NOS/c12-9-4-7(14)5-10(13)11(9)16-6-8-2-1-3-15-8/h1-5H,6,14H2
InChIKeyZUCUYFDBIHDTMJ-UHFFFAOYSA-N
XLogP3.43
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.43
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 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline (CID 61015638) is 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline is Nc1cc(F)c(SCc2ccco2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline?
The InChIKey is ZUCUYFDBIHDTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NOS/c12-9-4-7(14)5-10(13)11(9)16-6-8-2-1-3-15-8/h1-5H,6,14H2.
What are the key properties of 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline?
3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline has a molecular weight of 241.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(furan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 61015638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).