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

C18H12F3NO3 — CID 714467

IUPAC2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESCOC1=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12F3NO3/c1-25-17-14(15(23)12-7-2-3-8-13(12)16(17)24)22-11-6-4-5-10(9-11)18(19,20)21/h2-9,22H,1H3
InChIKeyNROZTYLBXWWHCH-UHFFFAOYSA-N
MW347.29 g/mol
LogP4.05
Rot. Bonds3

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

2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (PubChem CID 714467) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
PubChem CID714467
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESCOC1=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12F3NO3/c1-25-17-14(15(23)12-7-2-3-8-13(12)16(17)24)22-11-6-4-5-10(9-11)18(19,20)21/h2-9,22H,1H3
InChIKeyNROZTYLBXWWHCH-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The IUPAC name of 2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (CID 714467) is 2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is COC1=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The InChIKey is NROZTYLBXWWHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-25-17-14(15(23)12-7-2-3-8-13(12)16(17)24)22-11-6-4-5-10(9-11)18(19,20)21/h2-9,22H,1H3.
What are the key properties of 2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione has a molecular weight of 347.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is sourced from PubChem (CID 714467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).