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

C17H9ClF3NO2 — CID 1380393

IUPAC2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H9ClF3NO2/c18-13-14(16(24)12-7-2-1-6-11(12)15(13)23)22-10-5-3-4-9(8-10)17(19,20)21/h1-8,22H
InChIKeyFSTVLAQUGNREID-UHFFFAOYSA-N
MW351.71 g/mol
LogP4.65
Rot. Bonds2

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

2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (PubChem CID 1380393) has the molecular formula C17H9ClF3NO2 and a molecular weight of 351.71 g/mol. Its IUPAC name is 2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
PubChem CID1380393
Molecular FormulaC17H9ClF3NO2
Molecular Weight351.71 g/mol
Exact Mass351.03
IUPAC Name2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H9ClF3NO2/c18-13-14(16(24)12-7-2-1-6-11(12)15(13)23)22-10-5-3-4-9(8-10)17(19,20)21/h1-8,22H
InChIKeyFSTVLAQUGNREID-UHFFFAOYSA-N
XLogP4.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
CID 883791
3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 1186087
2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione
CID 2268961
3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 71561371
3-chloro-1-(2,3-dimethylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 1033899
2,3-dichloro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2107587
2,6-difluoro-N-[3-(trifluoromethyl)phenyl]aniline
CID 82536810
2-N-[3-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 3729763
7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione
CID 178179575
2-ethyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 142875759

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (CID 1380393) is 2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The InChIKey is FSTVLAQUGNREID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3NO2/c18-13-14(16(24)12-7-2-1-6-11(12)15(13)23)22-10-5-3-4-9(8-10)17(19,20)21/h1-8,22H.
What are the key properties of 2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione has a molecular weight of 351.71 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is sourced from PubChem (CID 1380393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).