5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one

C17H12F3NO2 — CID 88673717

IUPAC5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one
SMILESCc1c(F)c(F)cc(C2=C(N)OC(c3ccccc3)C2=O)c1F
InChIInChI=1S/C17H12F3NO2/c1-8-13(19)10(7-11(18)14(8)20)12-15(22)16(23-17(12)21)9-5-3-2-4-6-9/h2-7,16H,21H2,1H3
InChIKeyVQXLLPBTSGVYBP-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.38
Rot. Bonds2

About 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one

5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one (PubChem CID 88673717) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one.

Molecular Properties

Compound Name5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one
PubChem CID88673717
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one
SMILESCc1c(F)c(F)cc(C2=C(N)OC(c3ccccc3)C2=O)c1F
InChIInChI=1S/C17H12F3NO2/c1-8-13(19)10(7-11(18)14(8)20)12-15(22)16(23-17(12)21)9-5-3-2-4-6-9/h2-7,16H,21H2,1H3
InChIKeyVQXLLPBTSGVYBP-UHFFFAOYSA-N
XLogP3.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one?
The IUPAC name of 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one (CID 88673717) is 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one.
What is the SMILES notation for 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one?
The canonical SMILES for 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one is Cc1c(F)c(F)cc(C2=C(N)OC(c3ccccc3)C2=O)c1F.
What is the InChIKey of 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one?
The InChIKey is VQXLLPBTSGVYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c1-8-13(19)10(7-11(18)14(8)20)12-15(22)16(23-17(12)21)9-5-3-2-4-6-9/h2-7,16H,21H2,1H3.
What are the key properties of 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one?
5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one has a molecular weight of 319.28 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one is sourced from PubChem (CID 88673717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).