5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one

C16H11F3N2O3 — CID 10735574

IUPAC5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one
SMILESNc1ccc(-c2cc(=O)c3c(N)c(F)c(CO)c(F)c3o2)cc1F
InChIInChI=1S/C16H11F3N2O3/c17-8-3-6(1-2-9(8)20)11-4-10(23)12-15(21)13(18)7(5-22)14(19)16(12)24-11/h1-4,22H,5,20-21H2
InChIKeyPLLQRBXKCHPJQL-UHFFFAOYSA-N
MW336.27 g/mol
LogP2.53
Rot. Bonds2

About 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one

5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one (PubChem CID 10735574) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one.

Molecular Properties

Compound Name5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one
PubChem CID10735574
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one
SMILESNc1ccc(-c2cc(=O)c3c(N)c(F)c(CO)c(F)c3o2)cc1F
InChIInChI=1S/C16H11F3N2O3/c17-8-3-6(1-2-9(8)20)11-4-10(23)12-15(21)13(18)7(5-22)14(19)16(12)24-11/h1-4,22H,5,20-21H2
InChIKeyPLLQRBXKCHPJQL-UHFFFAOYSA-N
XLogP2.53
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one?
The IUPAC name of 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one (CID 10735574) is 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one.
What is the SMILES notation for 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one?
The canonical SMILES for 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one is Nc1ccc(-c2cc(=O)c3c(N)c(F)c(CO)c(F)c3o2)cc1F.
What is the InChIKey of 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one?
The InChIKey is PLLQRBXKCHPJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c17-8-3-6(1-2-9(8)20)11-4-10(23)12-15(21)13(18)7(5-22)14(19)16(12)24-11/h1-4,22H,5,20-21H2.
What are the key properties of 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one?
5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one has a molecular weight of 336.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)chromen-4-one is sourced from PubChem (CID 10735574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).