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

C17H10F3NO2 — CID 674116

IUPAC2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESO=C1C=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H10F3NO2/c18-17(19,20)10-4-3-5-11(8-10)21-14-9-15(22)12-6-1-2-7-13(12)16(14)23/h1-9,21H
InChIKeyDSCHUUYMIDLFGF-UHFFFAOYSA-N
MW317.27 g/mol
LogP4.08
Rot. Bonds2

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

2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (PubChem CID 674116) has the molecular formula C17H10F3NO2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
PubChem CID674116
Molecular FormulaC17H10F3NO2
Molecular Weight317.27 g/mol
Exact Mass317.07
IUPAC Name2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESO=C1C=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H10F3NO2/c18-17(19,20)10-4-3-5-11(8-10)21-14-9-15(22)12-6-1-2-7-13(12)16(14)23/h1-9,21H
InChIKeyDSCHUUYMIDLFGF-UHFFFAOYSA-N
XLogP4.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The IUPAC name of 2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (CID 674116) is 2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is O=C1C=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The InChIKey is DSCHUUYMIDLFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO2/c18-17(19,20)10-4-3-5-11(8-10)21-14-9-15(22)12-6-1-2-7-13(12)16(14)23/h1-9,21H.
What are the key properties of 2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione has a molecular weight of 317.27 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is sourced from PubChem (CID 674116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).