2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione

C18H12F3NO2 — CID 155392104

IUPAC2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(C(F)(F)F)cn2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12F3NO2/c1-10-15(8-12-7-6-11(9-22-12)18(19,20)21)17(24)14-5-3-2-4-13(14)16(10)23/h2-7,9H,8H2,1H3
InChIKeyGDENDYRDMCSOLC-UHFFFAOYSA-N
MW331.29 g/mol
LogP4.04
Rot. Bonds2

About 2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione

2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione (PubChem CID 155392104) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
PubChem CID155392104
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(C(F)(F)F)cn2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12F3NO2/c1-10-15(8-12-7-6-11(9-22-12)18(19,20)21)17(24)14-5-3-2-4-13(14)16(10)23/h2-7,9H,8H2,1H3
InChIKeyGDENDYRDMCSOLC-UHFFFAOYSA-N
XLogP4.04
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
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-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione (CID 155392104) is 2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione is CC1=C(Cc2ccc(C(F)(F)F)cn2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
The InChIKey is GDENDYRDMCSOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2/c1-10-15(8-12-7-6-11(9-22-12)18(19,20)21)17(24)14-5-3-2-4-13(14)16(10)23/h2-7,9H,8H2,1H3.
What are the key properties of 2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione has a molecular weight of 331.29 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione is sourced from PubChem (CID 155392104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).