9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one

C20H12F3NO3 — CID 58828215

IUPAC9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one
SMILESNc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(F)(F)F)c1
InChIInChI=1S/C20H12F3NO3/c21-20(22,23)16-7-10(24)1-4-13(16)19-14-5-2-11(25)8-17(14)27-18-9-12(26)3-6-15(18)19/h1-9,25H,24H2
InChIKeyDBEXNWJCHFNATI-UHFFFAOYSA-N
MW371.31 g/mol
LogP4.87
Rot. Bonds1

About 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one

9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one (PubChem CID 58828215) has the molecular formula C20H12F3NO3 and a molecular weight of 371.31 g/mol. Its IUPAC name is 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one
PubChem CID58828215
Molecular FormulaC20H12F3NO3
Molecular Weight371.31 g/mol
Exact Mass371.08
IUPAC Name9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one
SMILESNc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(F)(F)F)c1
InChIInChI=1S/C20H12F3NO3/c21-20(22,23)16-7-10(24)1-4-13(16)19-14-5-2-11(25)8-17(14)27-18-9-12(26)3-6-15(18)19/h1-9,25H,24H2
InChIKeyDBEXNWJCHFNATI-UHFFFAOYSA-N
XLogP4.87
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one?
The IUPAC name of 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one (CID 58828215) is 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one is Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(F)(F)F)c1.
What is the InChIKey of 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one?
The InChIKey is DBEXNWJCHFNATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO3/c21-20(22,23)16-7-10(24)1-4-13(16)19-14-5-2-11(25)8-17(14)27-18-9-12(26)3-6-15(18)19/h1-9,25H,24H2.
What are the key properties of 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one?
9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one has a molecular weight of 371.31 g/mol, XLogP of 4.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one is sourced from PubChem (CID 58828215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).