5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile

C13H6F3N3O2 — CID 115500839

IUPAC5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H6F3N3O2/c14-9-2-4-11(13(16)12(9)15)18-10-3-1-8(19(20)21)5-7(10)6-17/h1-5,18H
InChIKeyLLFUOUKHSPLCSE-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.63
Rot. Bonds3

About 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile

5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile (PubChem CID 115500839) has the molecular formula C13H6F3N3O2 and a molecular weight of 293.20 g/mol. Its IUPAC name is 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
PubChem CID115500839
Molecular FormulaC13H6F3N3O2
Molecular Weight293.20 g/mol
Exact Mass293.04
IUPAC Name5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H6F3N3O2/c14-9-2-4-11(13(16)12(9)15)18-10-3-1-8(19(20)21)5-7(10)6-17/h1-5,18H
InChIKeyLLFUOUKHSPLCSE-UHFFFAOYSA-N
XLogP3.63
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile 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

2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 55078330
2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
CID 102853889
5-amino-2-(2,3,4-trifluoroanilino)benzonitrile
CID 61296352
2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile
CID 82756888
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide
CID 9095279
2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile?
The IUPAC name of 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile (CID 115500839) is 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile.
What is the SMILES notation for 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile?
The canonical SMILES for 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(F)c(F)c1F.
What is the InChIKey of 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile?
The InChIKey is LLFUOUKHSPLCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O2/c14-9-2-4-11(13(16)12(9)15)18-10-3-1-8(19(20)21)5-7(10)6-17/h1-5,18H.
What are the key properties of 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile?
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile has a molecular weight of 293.20 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile is sourced from PubChem (CID 115500839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).