9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine

C22H18F6N2O — CID 142297492

IUPAC9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine
SMILESC=C/C(=C\C)c1c2cc/c(=N\CC(F)(F)F)cc-2oc2cc(NCC(F)(F)F)ccc12
InChIInChI=1S/C22H18F6N2O/c1-3-13(4-2)20-16-7-5-14(29-11-21(23,24)25)9-18(16)31-19-10-15(6-8-17(19)20)30-12-22(26,27)28/h3-10,29H,1,11-12H2,2H3/b13-4+,30-15+
InChIKeyVATYTKUAFFSEJA-OZXLATRGSA-N
MW440.39 g/mol
LogP6.56
Rot. Bonds5

About 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine

9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine (PubChem CID 142297492) has the molecular formula C22H18F6N2O and a molecular weight of 440.39 g/mol. Its IUPAC name is 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine.

Molecular Properties

Compound Name9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine
PubChem CID142297492
Molecular FormulaC22H18F6N2O
Molecular Weight440.39 g/mol
Exact Mass440.13
IUPAC Name9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine
SMILESC=C/C(=C\C)c1c2cc/c(=N\CC(F)(F)F)cc-2oc2cc(NCC(F)(F)F)ccc12
InChIInChI=1S/C22H18F6N2O/c1-3-13(4-2)20-16-7-5-14(29-11-21(23,24)25)9-18(16)31-19-10-15(6-8-17(19)20)30-12-22(26,27)28/h3-10,29H,1,11-12H2,2H3/b13-4+,30-15+
InChIKeyVATYTKUAFFSEJA-OZXLATRGSA-N
XLogP6.56
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine?
The IUPAC name of 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine (CID 142297492) is 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine.
What is the SMILES notation for 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine?
The canonical SMILES for 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine is C=C/C(=C\C)c1c2cc/c(=N\CC(F)(F)F)cc-2oc2cc(NCC(F)(F)F)ccc12.
What is the InChIKey of 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine?
The InChIKey is VATYTKUAFFSEJA-OZXLATRGSA-N. The full InChI is InChI=1S/C22H18F6N2O/c1-3-13(4-2)20-16-7-5-14(29-11-21(23,24)25)9-18(16)31-19-10-15(6-8-17(19)20)30-12-22(26,27)28/h3-10,29H,1,11-12H2,2H3/b13-4+,30-15+.
What are the key properties of 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine?
9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine has a molecular weight of 440.39 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3E)-penta-1,3-dien-3-yl]-N-(2,2,2-trifluoroethyl)-6-(2,2,2-trifluoroethylimino)xanthen-3-amine is sourced from PubChem (CID 142297492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).