5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one

C15H8F4N2O2 — CID 19434876

IUPAC5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one
SMILESNc1ccc(-c2cc(=O)c3c(N)c(F)c(F)c(F)c3o2)cc1F
InChIInChI=1S/C15H8F4N2O2/c16-6-3-5(1-2-7(6)20)9-4-8(22)10-14(21)12(18)11(17)13(19)15(10)23-9/h1-4H,20-21H2
InChIKeyZIHXUHQECRNNKV-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.18
Rot. Bonds1

About 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one

5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one (PubChem CID 19434876) has the molecular formula C15H8F4N2O2 and a molecular weight of 324.23 g/mol. Its IUPAC name is 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one.

Molecular Properties

Compound Name5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one
PubChem CID19434876
Molecular FormulaC15H8F4N2O2
Molecular Weight324.23 g/mol
Exact Mass324.05
IUPAC Name5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one
SMILESNc1ccc(-c2cc(=O)c3c(N)c(F)c(F)c(F)c3o2)cc1F
InChIInChI=1S/C15H8F4N2O2/c16-6-3-5(1-2-7(6)20)9-4-8(22)10-14(21)12(18)11(17)13(19)15(10)23-9/h1-4H,20-21H2
InChIKeyZIHXUHQECRNNKV-UHFFFAOYSA-N
XLogP3.18
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one?
The IUPAC name of 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one (CID 19434876) is 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one.
What is the SMILES notation for 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one?
The canonical SMILES for 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one is Nc1ccc(-c2cc(=O)c3c(N)c(F)c(F)c(F)c3o2)cc1F.
What is the InChIKey of 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one?
The InChIKey is ZIHXUHQECRNNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N2O2/c16-6-3-5(1-2-7(6)20)9-4-8(22)10-14(21)12(18)11(17)13(19)15(10)23-9/h1-4H,20-21H2.
What are the key properties of 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one?
5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one has a molecular weight of 324.23 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-amino-3-fluorophenyl)-6,7,8-trifluorochromen-4-one is sourced from PubChem (CID 19434876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).