4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione

C17H10F3NO3 — CID 155535476

IUPAC4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)9-4-3-5-10(8-9)21-13-14(22)11-6-1-2-7-12(11)15(23)16(13)24/h1-8,21-22H
InChIKeyNBDYSWPAGISFNT-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.81
Rot. Bonds2

About 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione

4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione (PubChem CID 155535476) has the molecular formula C17H10F3NO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione
PubChem CID155535476
Molecular FormulaC17H10F3NO3
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)9-4-3-5-10(8-9)21-13-14(22)11-6-1-2-7-12(11)15(23)16(13)24/h1-8,21-22H
InChIKeyNBDYSWPAGISFNT-UHFFFAOYSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione (CID 155535476) is 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione?
The InChIKey is NBDYSWPAGISFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO3/c18-17(19,20)9-4-3-5-10(8-9)21-13-14(22)11-6-1-2-7-12(11)15(23)16(13)24/h1-8,21-22H.
What are the key properties of 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione?
4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione has a molecular weight of 333.27 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,2-dione is sourced from PubChem (CID 155535476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).