4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline

C11H10F7NS — CID 91090593

IUPAC4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline
SMILESCSc1cc(C(F)(CC(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C11H10F7NS/c1-20-8-4-6(2-3-7(8)19)9(12,11(16,17)18)5-10(13,14)15/h2-4H,5,19H2,1H3
InChIKeyRZVWKLCAPDCFKA-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.67
Rot. Bonds3

About 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline

4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline (PubChem CID 91090593) has the molecular formula C11H10F7NS and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline
PubChem CID91090593
Molecular FormulaC11H10F7NS
Molecular Weight321.26 g/mol
Exact Mass321.04
IUPAC Name4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline
SMILESCSc1cc(C(F)(CC(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C11H10F7NS/c1-20-8-4-6(2-3-7(8)19)9(12,11(16,17)18)5-10(13,14)15/h2-4H,5,19H2,1H3
InChIKeyRZVWKLCAPDCFKA-UHFFFAOYSA-N
XLogP4.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline?
The IUPAC name of 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline (CID 91090593) is 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline.
What is the SMILES notation for 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline?
The canonical SMILES for 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline is CSc1cc(C(F)(CC(F)(F)F)C(F)(F)F)ccc1N.
What is the InChIKey of 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline?
The InChIKey is RZVWKLCAPDCFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F7NS/c1-20-8-4-6(2-3-7(8)19)9(12,11(16,17)18)5-10(13,14)15/h2-4H,5,19H2,1H3.
What are the key properties of 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline?
4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline has a molecular weight of 321.26 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)-2-methylsulfanylaniline is sourced from PubChem (CID 91090593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).