[(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten

C17H13F7N2W — CID 166590161

IUPAC[(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten
SMILESCC(F)(F)C(F)(c1ccc(NC(=[W])c2cccc(N)c2F)cc1)C(F)(F)F
InChIInChI=1S/C17H13F7N2.W/c1-15(19,20)16(21,17(22,23)24)11-5-7-12(8-6-11)26-9-10-3-2-4-13(25)14(10)18;/h2-8,26H,25H2,1H3;
InChIKeyGMEMGPYHEUXMER-UHFFFAOYSA-N
MW562.13 g/mol
LogP4.93
Rot. Bonds5

About [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten

[(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten (PubChem CID 166590161) has the molecular formula C17H13F7N2W and a molecular weight of 562.13 g/mol. Its IUPAC name is [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten.

Molecular Properties

Compound Name[(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten
PubChem CID166590161
Molecular FormulaC17H13F7N2W
Molecular Weight562.13 g/mol
Exact Mass562.05
IUPAC Name[(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten
SMILESCC(F)(F)C(F)(c1ccc(NC(=[W])c2cccc(N)c2F)cc1)C(F)(F)F
InChIInChI=1S/C17H13F7N2.W/c1-15(19,20)16(21,17(22,23)24)11-5-7-12(8-6-11)26-9-10-3-2-4-13(25)14(10)18;/h2-8,26H,25H2,1H3;
InChIKeyGMEMGPYHEUXMER-UHFFFAOYSA-N
XLogP4.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.13
LogP ≤ 54.93
H-Bond Donors ≤ 52
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 [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten?
The IUPAC name of [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten (CID 166590161) is [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten.
What is the SMILES notation for [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten?
The canonical SMILES for [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten is CC(F)(F)C(F)(c1ccc(NC(=[W])c2cccc(N)c2F)cc1)C(F)(F)F.
What is the InChIKey of [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten?
The InChIKey is GMEMGPYHEUXMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F7N2.W/c1-15(19,20)16(21,17(22,23)24)11-5-7-12(8-6-11)26-9-10-3-2-4-13(25)14(10)18;/h2-8,26H,25H2,1H3;.
What are the key properties of [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten?
[(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten has a molecular weight of 562.13 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)anilino]methylidene]tungsten is sourced from PubChem (CID 166590161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).