N-(2,4-difluorophenyl)-2,4,6-trinitroaniline

C12H6F2N4O6 — CID 21440770

IUPACN-(2,4-difluorophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6F2N4O6/c13-6-1-2-9(8(14)3-6)15-12-10(17(21)22)4-7(16(19)20)5-11(12)18(23)24/h1-5,15H
InChIKeyRDSKGOQZMAGIAL-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.43
Rot. Bonds5

About N-(2,4-difluorophenyl)-2,4,6-trinitroaniline

N-(2,4-difluorophenyl)-2,4,6-trinitroaniline (PubChem CID 21440770) has the molecular formula C12H6F2N4O6 and a molecular weight of 340.20 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2,4,6-trinitroaniline.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2,4,6-trinitroaniline
PubChem CID21440770
Molecular FormulaC12H6F2N4O6
Molecular Weight340.20 g/mol
Exact Mass340.03
IUPAC NameN-(2,4-difluorophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6F2N4O6/c13-6-1-2-9(8(14)3-6)15-12-10(17(21)22)4-7(16(19)20)5-11(12)18(23)24/h1-5,15H
InChIKeyRDSKGOQZMAGIAL-UHFFFAOYSA-N
XLogP3.43
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2,4-difluorophenyl)-2,4,6-trinitroaniline 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-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
5-bromo-N-(2,4-difluorophenyl)-3-nitropyridin-2-amine
CID 61375850
2-N-(2,4-difluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 56724461
5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione
CID 5198221
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea
CID 4546965
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
N-(2-chloro-4-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769747

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2,4,6-trinitroaniline?
The IUPAC name of N-(2,4-difluorophenyl)-2,4,6-trinitroaniline (CID 21440770) is N-(2,4-difluorophenyl)-2,4,6-trinitroaniline.
What is the SMILES notation for N-(2,4-difluorophenyl)-2,4,6-trinitroaniline?
The canonical SMILES for N-(2,4-difluorophenyl)-2,4,6-trinitroaniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-difluorophenyl)-2,4,6-trinitroaniline?
The InChIKey is RDSKGOQZMAGIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N4O6/c13-6-1-2-9(8(14)3-6)15-12-10(17(21)22)4-7(16(19)20)5-11(12)18(23)24/h1-5,15H.
What are the key properties of N-(2,4-difluorophenyl)-2,4,6-trinitroaniline?
N-(2,4-difluorophenyl)-2,4,6-trinitroaniline has a molecular weight of 340.20 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2,4,6-trinitroaniline is sourced from PubChem (CID 21440770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).