3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline

C9H10F3NS — CID 81113080

IUPAC3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline
SMILESNc1cc(F)c(SCCCF)c(F)c1
InChIInChI=1S/C9H10F3NS/c10-2-1-3-14-9-7(11)4-6(13)5-8(9)12/h4-5H,1-3,13H2
InChIKeyHVUWQIBUDFBQHU-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.00
Rot. Bonds4

About 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline

3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline (PubChem CID 81113080) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline
PubChem CID81113080
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline
SMILESNc1cc(F)c(SCCCF)c(F)c1
InChIInChI=1S/C9H10F3NS/c10-2-1-3-14-9-7(11)4-6(13)5-8(9)12/h4-5H,1-3,13H2
InChIKeyHVUWQIBUDFBQHU-UHFFFAOYSA-N
XLogP3.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline?
The IUPAC name of 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline (CID 81113080) is 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline is Nc1cc(F)c(SCCCF)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline?
The InChIKey is HVUWQIBUDFBQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c10-2-1-3-14-9-7(11)4-6(13)5-8(9)12/h4-5H,1-3,13H2.
What are the key properties of 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline?
3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline has a molecular weight of 221.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline is sourced from PubChem (CID 81113080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).