[(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate

C21H20F2N2OS — CID 171784629

IUPAC[(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate
SMILESCCN(CC)C(=O)C(F)(F)/C=C(/SC#N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20F2N2OS/c1-3-25(4-2)20(26)21(22,23)14-19(27-15-24)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3/b19-14+
InChIKeyRDUNEHDHMMJKEO-XMHGGMMESA-N
MW386.47 g/mol
LogP5.41
Rot. Bonds7

About [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate

[(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate (PubChem CID 171784629) has the molecular formula C21H20F2N2OS and a molecular weight of 386.47 g/mol. Its IUPAC name is [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate
PubChem CID171784629
Molecular FormulaC21H20F2N2OS
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate
SMILESCCN(CC)C(=O)C(F)(F)/C=C(/SC#N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20F2N2OS/c1-3-25(4-2)20(26)21(22,23)14-19(27-15-24)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3/b19-14+
InChIKeyRDUNEHDHMMJKEO-XMHGGMMESA-N
XLogP5.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate?
The IUPAC name of [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate (CID 171784629) is [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate.
What is the SMILES notation for [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate?
The canonical SMILES for [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate is CCN(CC)C(=O)C(F)(F)/C=C(/SC#N)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate?
The InChIKey is RDUNEHDHMMJKEO-XMHGGMMESA-N. The full InChI is InChI=1S/C21H20F2N2OS/c1-3-25(4-2)20(26)21(22,23)14-19(27-15-24)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3/b19-14+.
What are the key properties of [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate?
[(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate has a molecular weight of 386.47 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate is sourced from PubChem (CID 171784629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).