4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline

C10H7F6NS — CID 162407962

IUPAC4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline
SMILESNc1ccc(S/C(=C\C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H7F6NS/c11-9(12,13)5-8(10(14,15)16)18-7-3-1-6(17)2-4-7/h1-5H,17H2/b8-5-
InChIKeyCPQKWVNMHPDVNI-YVMONPNESA-N
MW287.23 g/mol
LogP4.37
Rot. Bonds2

About 4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline

4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline (PubChem CID 162407962) has the molecular formula C10H7F6NS and a molecular weight of 287.23 g/mol. Its IUPAC name is 4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline.

Molecular Properties

Compound Name4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline
PubChem CID162407962
Molecular FormulaC10H7F6NS
Molecular Weight287.23 g/mol
Exact Mass287.02
IUPAC Name4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline
SMILESNc1ccc(S/C(=C\C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H7F6NS/c11-9(12,13)5-8(10(14,15)16)18-7-3-1-6(17)2-4-7/h1-5H,17H2/b8-5-
InChIKeyCPQKWVNMHPDVNI-YVMONPNESA-N
XLogP4.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 54.37
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-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline?
The IUPAC name of 4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline (CID 162407962) is 4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline.
What is the SMILES notation for 4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline?
The canonical SMILES for 4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline is Nc1ccc(S/C(=C\C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline?
The InChIKey is CPQKWVNMHPDVNI-YVMONPNESA-N. The full InChI is InChI=1S/C10H7F6NS/c11-9(12,13)5-8(10(14,15)16)18-7-3-1-6(17)2-4-7/h1-5H,17H2/b8-5-.
What are the key properties of 4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline?
4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline has a molecular weight of 287.23 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]sulfanylaniline is sourced from PubChem (CID 162407962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).