6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one

C22H15F3N2O3 — CID 139992880

IUPAC6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESNc1ccc(N)c(Oc2ccc3oc(-c4ccc(C(F)(F)F)cc4)cc(=O)c3c2)c1
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)13-3-1-12(2-4-13)20-11-18(28)16-10-15(6-8-19(16)30-20)29-21-9-14(26)5-7-17(21)27/h1-11H,26-27H2
InChIKeyAIACCDYRXVJUJG-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.44
Rot. Bonds3

About 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one

6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 139992880) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID139992880
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESNc1ccc(N)c(Oc2ccc3oc(-c4ccc(C(F)(F)F)cc4)cc(=O)c3c2)c1
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)13-3-1-12(2-4-13)20-11-18(28)16-10-15(6-8-19(16)30-20)29-21-9-14(26)5-7-17(21)27/h1-11H,26-27H2
InChIKeyAIACCDYRXVJUJG-UHFFFAOYSA-N
XLogP5.44
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2,5-diaminophenoxy)-2-phenylchromen-4-one
CID 139992602
6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 71741264
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400
2-(4-aminophenyl)-6-propoxychromen-4-one
CID 82046490
7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992479
6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
CID 139992709
2-(4-aminophenyl)-6-methylchromen-4-one
CID 10999496
2-(4-aminophenyl)-6-chlorochromen-4-one
CID 82046480
6-amino-2-(3-methylphenyl)chromen-4-one
CID 18568648
2-(3,5-dimethylphenyl)-6-methoxychromen-4-one
CID 166633270
6-amino-2-[3,5-di(propan-2-yloxy)phenyl]chromen-4-one
CID 121366147
2,2,2-trifluoro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]acetamide
CID 108754281

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 139992880) is 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one is Nc1ccc(N)c(Oc2ccc3oc(-c4ccc(C(F)(F)F)cc4)cc(=O)c3c2)c1.
What is the InChIKey of 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is AIACCDYRXVJUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c23-22(24,25)13-3-1-12(2-4-13)20-11-18(28)16-10-15(6-8-19(16)30-20)29-21-9-14(26)5-7-17(21)27/h1-11H,26-27H2.
What are the key properties of 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 412.37 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 139992880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).