5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one

C12H9F3O4 — CID 24806887

IUPAC5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one
SMILESO=c1cc(CCC(F)(F)F)c2c(O)cc(O)cc2o1
InChIInChI=1S/C12H9F3O4/c13-12(14,15)2-1-6-3-10(18)19-9-5-7(16)4-8(17)11(6)9/h3-5,16-17H,1-2H2
InChIKeyLLGKQUXXEZUBHB-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.70
Rot. Bonds2

About 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one

5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one (PubChem CID 24806887) has the molecular formula C12H9F3O4 and a molecular weight of 274.19 g/mol. Its IUPAC name is 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one
PubChem CID24806887
Molecular FormulaC12H9F3O4
Molecular Weight274.19 g/mol
Exact Mass274.05
IUPAC Name5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one
SMILESO=c1cc(CCC(F)(F)F)c2c(O)cc(O)cc2o1
InChIInChI=1S/C12H9F3O4/c13-12(14,15)2-1-6-3-10(18)19-9-5-7(16)4-8(17)11(6)9/h3-5,16-17H,1-2H2
InChIKeyLLGKQUXXEZUBHB-UHFFFAOYSA-N
XLogP2.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-5,7-dihydroxychromen-2-one
CID 11379152
azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 87868002
ethane;5-hydroxy-4-propylchromen-2-one
CID 142017980
7-hydroxy-5-(3-methylbut-3-en-2-yloxy)-4-propylchromen-2-one
CID 154723125
4-(4-aminophenyl)-5,7-dihydroxychromen-2-one
CID 23939370
4-cyclohexyl-5,7-dihydroxychromen-2-one
CID 87573442
5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one
CID 87573194
2,3,6,8-tetrahydroxy-1-propylxanthen-9-one
CID 162673703
(2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 11349891
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072650
1,3,8-trihydroxy-5-sulfanylxanthen-9-one
CID 141458514

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one?
The IUPAC name of 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one (CID 24806887) is 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one?
The canonical SMILES for 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one is O=c1cc(CCC(F)(F)F)c2c(O)cc(O)cc2o1.
What is the InChIKey of 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one?
The InChIKey is LLGKQUXXEZUBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4/c13-12(14,15)2-1-6-3-10(18)19-9-5-7(16)4-8(17)11(6)9/h3-5,16-17H,1-2H2.
What are the key properties of 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one?
5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one has a molecular weight of 274.19 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-4-(3,3,3-trifluoropropyl)chromen-2-one is sourced from PubChem (CID 24806887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).