2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione

C16H8ClF2NO2 — CID 883791

IUPAC2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccc(F)c(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C16H8ClF2NO2/c17-13-14(20-8-5-6-11(18)12(19)7-8)16(22)10-4-2-1-3-9(10)15(13)21/h1-7,20H
InChIKeyDWIVXKJTVKYOLH-UHFFFAOYSA-N
MW319.69 g/mol
LogP3.91
Rot. Bonds2

About 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione

2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione (PubChem CID 883791) has the molecular formula C16H8ClF2NO2 and a molecular weight of 319.69 g/mol. Its IUPAC name is 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
PubChem CID883791
Molecular FormulaC16H8ClF2NO2
Molecular Weight319.69 g/mol
Exact Mass319.02
IUPAC Name2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccc(F)c(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C16H8ClF2NO2/c17-13-14(20-8-5-6-11(18)12(19)7-8)16(22)10-4-2-1-3-9(10)15(13)21/h1-7,20H
InChIKeyDWIVXKJTVKYOLH-UHFFFAOYSA-N
XLogP3.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 53.91
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'}

Analyze 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione
CID 86042324
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
CID 46500627
2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione
CID 139085823
2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione
CID 3626997
2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione
CID 58398258
2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione
CID 126537946
methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate
CID 71579721
3-chlorophenanthrene-9,10-dione
CID 67151037
2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione
CID 154722109
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
CID 129009526

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione (CID 883791) is 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione is O=C1C(Cl)=C(Nc2ccc(F)c(F)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione?
The InChIKey is DWIVXKJTVKYOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF2NO2/c17-13-14(20-8-5-6-11(18)12(19)7-8)16(22)10-4-2-1-3-9(10)15(13)21/h1-7,20H.
What are the key properties of 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione?
2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione has a molecular weight of 319.69 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione is sourced from PubChem (CID 883791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).