5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline

C9H12F5NS — CID 172563907

IUPAC5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline
SMILESCC(C)c1ccc(S(F)(F)(F)(F)F)cc1N
InChIInChI=1S/C9H12F5NS/c1-6(2)8-4-3-7(5-9(8)15)16(10,11,12,13)14/h3-6H,15H2,1-2H3
InChIKeyNSVOLADQSTYICG-UHFFFAOYSA-N
MW261.26 g/mol
LogP5.05
Rot. Bonds2

About 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline

5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline (PubChem CID 172563907) has the molecular formula C9H12F5NS and a molecular weight of 261.26 g/mol. Its IUPAC name is 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline.

Molecular Properties

Compound Name5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline
PubChem CID172563907
Molecular FormulaC9H12F5NS
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline
SMILESCC(C)c1ccc(S(F)(F)(F)(F)F)cc1N
InChIInChI=1S/C9H12F5NS/c1-6(2)8-4-3-7(5-9(8)15)16(10,11,12,13)14/h3-6H,15H2,1-2H3
InChIKeyNSVOLADQSTYICG-UHFFFAOYSA-N
XLogP5.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.26
LogP ≤ 55.05
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 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline?
The IUPAC name of 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline (CID 172563907) is 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline.
What is the SMILES notation for 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline?
The canonical SMILES for 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline is CC(C)c1ccc(S(F)(F)(F)(F)F)cc1N.
What is the InChIKey of 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline?
The InChIKey is NSVOLADQSTYICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NS/c1-6(2)8-4-3-7(5-9(8)15)16(10,11,12,13)14/h3-6H,15H2,1-2H3.
What are the key properties of 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline?
5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline has a molecular weight of 261.26 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline is sourced from PubChem (CID 172563907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).