2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide

C16H13Cl2F2N3O3 — CID 600418

IUPAC2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide
SMILESCC(CNc1ccc(Cl)cc1[N+](=O)[O-])NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2F2N3O3/c1-8(7-21-14-3-2-9(17)4-15(14)23(25)26)22-16(24)10-5-12(19)13(20)6-11(10)18/h2-6,8,21H,7H2,1H3,(H,22,24)
InChIKeyWSVBPGSYZZASFV-UHFFFAOYSA-N
MW404.20 g/mol
LogP4.41
Rot. Bonds6

About 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide

2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide (PubChem CID 600418) has the molecular formula C16H13Cl2F2N3O3 and a molecular weight of 404.20 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide
PubChem CID600418
Molecular FormulaC16H13Cl2F2N3O3
Molecular Weight404.20 g/mol
Exact Mass403.03
IUPAC Name2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide
SMILESCC(CNc1ccc(Cl)cc1[N+](=O)[O-])NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2F2N3O3/c1-8(7-21-14-3-2-9(17)4-15(14)23(25)26)22-16(24)10-5-12(19)13(20)6-11(10)18/h2-6,8,21H,7H2,1H3,(H,22,24)
InChIKeyWSVBPGSYZZASFV-UHFFFAOYSA-N
XLogP4.41
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide 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

N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107474966
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
2-chloro-4,5-difluoro-N-(4-hydroxypentan-2-yl)benzamide
CID 113376554
4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
2-chloro-4,5-difluoro-N-(1-methoxypropan-2-yl)benzamide
CID 51072684
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
2-chloro-4,5-difluoro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696948
N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
CID 106354586
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide (CID 600418) is 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide is CC(CNc1ccc(Cl)cc1[N+](=O)[O-])NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide?
The InChIKey is WSVBPGSYZZASFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2N3O3/c1-8(7-21-14-3-2-9(17)4-15(14)23(25)26)22-16(24)10-5-12(19)13(20)6-11(10)18/h2-6,8,21H,7H2,1H3,(H,22,24).
What are the key properties of 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide?
2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide has a molecular weight of 404.20 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide is sourced from PubChem (CID 600418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).