3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline

C6H5F6NS — CID 11424898

IUPAC3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline
SMILESNc1ccc(S(F)(F)(F)(F)F)c(F)c1
InChIInChI=1S/C6H5F6NS/c7-5-3-4(13)1-2-6(5)14(8,9,10,11)12/h1-3H,13H2
InChIKeyLEFXKCNMPBLQOQ-UHFFFAOYSA-N
MW237.17 g/mol
LogP4.07
Rot. Bonds1

About 3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline

3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 11424898) has the molecular formula C6H5F6NS and a molecular weight of 237.17 g/mol. Its IUPAC name is 3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline
PubChem CID11424898
Molecular FormulaC6H5F6NS
Molecular Weight237.17 g/mol
Exact Mass237.00
IUPAC Name3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline
SMILESNc1ccc(S(F)(F)(F)(F)F)c(F)c1
InChIInChI=1S/C6H5F6NS/c7-5-3-4(13)1-2-6(5)14(8,9,10,11)12/h1-3H,13H2
InChIKeyLEFXKCNMPBLQOQ-UHFFFAOYSA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline (CID 11424898) is 3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline is Nc1ccc(S(F)(F)(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline?
The InChIKey is LEFXKCNMPBLQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F6NS/c7-5-3-4(13)1-2-6(5)14(8,9,10,11)12/h1-3H,13H2.
What are the key properties of 3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline?
3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline has a molecular weight of 237.17 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pentafluoro-λ6-sulfanyl)aniline is sourced from PubChem (CID 11424898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).