2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione

C19H11F6NO2 — CID 155411664

IUPAC2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(C(F)(F)F)cn2)C(=O)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C19H11F6NO2/c1-9-14(7-12-4-2-11(8-26-12)19(23,24)25)17(28)15-6-10(18(20,21)22)3-5-13(15)16(9)27/h2-6,8H,7H2,1H3
InChIKeyNCORZTDDZNGSHL-UHFFFAOYSA-N
MW399.29 g/mol
LogP5.06
Rot. Bonds2

About 2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione

2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione (PubChem CID 155411664) has the molecular formula C19H11F6NO2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
PubChem CID155411664
Molecular FormulaC19H11F6NO2
Molecular Weight399.29 g/mol
Exact Mass399.07
IUPAC Name2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(C(F)(F)F)cn2)C(=O)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C19H11F6NO2/c1-9-14(7-12-4-2-11(8-26-12)19(23,24)25)17(28)15-6-10(18(20,21)22)3-5-13(15)16(9)27/h2-6,8H,7H2,1H3
InChIKeyNCORZTDDZNGSHL-UHFFFAOYSA-N
XLogP5.06
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.06
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-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione (CID 155411664) is 2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione is CC1=C(Cc2ccc(C(F)(F)F)cn2)C(=O)c2cc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of 2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
The InChIKey is NCORZTDDZNGSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6NO2/c1-9-14(7-12-4-2-11(8-26-12)19(23,24)25)17(28)15-6-10(18(20,21)22)3-5-13(15)16(9)27/h2-6,8H,7H2,1H3.
What are the key properties of 2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione has a molecular weight of 399.29 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione is sourced from PubChem (CID 155411664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).