(2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione

C17H11F3O4 — CID 170010040

IUPAC(2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione
SMILESO=C1c2ccccc2C(=O)[C@@](O)(c2ccc(C(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C17H11F3O4/c18-17(19,20)10-7-5-9(6-8-10)16(24)14(22)12-4-2-1-3-11(12)13(21)15(16)23/h1-8,15,23-24H/t15-,16+/m1/s1
InChIKeyXQFSJTZVUFXMHH-CVEARBPZSA-N
MW336.27 g/mol
LogP2.33
Rot. Bonds1

About (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione

(2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione (PubChem CID 170010040) has the molecular formula C17H11F3O4 and a molecular weight of 336.27 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione
PubChem CID170010040
Molecular FormulaC17H11F3O4
Molecular Weight336.27 g/mol
Exact Mass336.06
IUPAC Name(2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione
SMILESO=C1c2ccccc2C(=O)[C@@](O)(c2ccc(C(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C17H11F3O4/c18-17(19,20)10-7-5-9(6-8-10)16(24)14(22)12-4-2-1-3-11(12)13(21)15(16)23/h1-8,15,23-24H/t15-,16+/m1/s1
InChIKeyXQFSJTZVUFXMHH-CVEARBPZSA-N
XLogP2.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione?
The IUPAC name of (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione (CID 170010040) is (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione is O=C1c2ccccc2C(=O)[C@@](O)(c2ccc(C(F)(F)F)cc2)[C@@H]1O.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione?
The InChIKey is XQFSJTZVUFXMHH-CVEARBPZSA-N. The full InChI is InChI=1S/C17H11F3O4/c18-17(19,20)10-7-5-9(6-8-10)16(24)14(22)12-4-2-1-3-11(12)13(21)15(16)23/h1-8,15,23-24H/t15-,16+/m1/s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione?
(2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione has a molecular weight of 336.27 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione is sourced from PubChem (CID 170010040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).