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

C17H10F3NO3 — CID 118948623

IUPAC2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
SMILESO=C1C=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)24-11-7-5-10(6-8-11)21-14-9-15(22)12-3-1-2-4-13(12)16(14)23/h1-9,21H
InChIKeyKMNAQXWNBWBAOH-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.96
Rot. Bonds3

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

2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione (PubChem CID 118948623) has the molecular formula C17H10F3NO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
PubChem CID118948623
Molecular FormulaC17H10F3NO3
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
SMILESO=C1C=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)24-11-7-5-10(6-8-11)21-14-9-15(22)12-3-1-2-4-13(12)16(14)23/h1-9,21H
InChIKeyKMNAQXWNBWBAOH-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.96
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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Related Compounds

2-(3-anilinoanilino)naphthalene-1,4-dione
CID 35206766
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
N'-[2-methyl-3,6-dioxo-4-[4-(trifluoromethoxy)anilino]cyclohexa-1,4-dien-1-yl]-N-methylidenemethanimidamide
CID 139570186
2-(4-butylanilino)naphthalene-1,4-dione
CID 10566503
3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile
CID 10564229
N-fluoro-4-(trifluoromethoxy)aniline
CID 142989818
2-(1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711309
2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one
CID 50924713
N-[4-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 62999818
trifluoromethoxybenzene
CID 157402708
[4-(trifluoromethoxy)anilino]azanium
CID 140653145
2,6-diphenyl-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11531564

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione?
The IUPAC name of 2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione (CID 118948623) is 2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione is O=C1C=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione?
The InChIKey is KMNAQXWNBWBAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO3/c18-17(19,20)24-11-7-5-10(6-8-11)21-14-9-15(22)12-3-1-2-4-13(12)16(14)23/h1-9,21H.
What are the key properties of 2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione?
2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione has a molecular weight of 333.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione is sourced from PubChem (CID 118948623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).