3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

C13H11F2N3O2 — CID 80761185

IUPAC3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2ccc(F)cc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11F2N3O2/c1-16-9-5-10(7-11(6-9)18(19)20)17-13-3-2-8(14)4-12(13)15/h2-7,16-17H,1H3
InChIKeyUIAOJADYUJYHPZ-UHFFFAOYSA-N
MW279.25 g/mol
LogP3.66
Rot. Bonds4

About 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80761185) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80761185
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2ccc(F)cc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11F2N3O2/c1-16-9-5-10(7-11(6-9)18(19)20)17-13-3-2-8(14)4-12(13)15/h2-7,16-17H,1H3
InChIKeyUIAOJADYUJYHPZ-UHFFFAOYSA-N
XLogP3.66
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine 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

3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 102855574
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-(2,4-difluorophenyl)-2,4,6-trinitroaniline
CID 21440770
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80749061
3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80759918
3-N-(4-chloro-3-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80804203
3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107604650
3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80736535
3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80773224
3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80761185) is 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(Nc2ccc(F)cc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is UIAOJADYUJYHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-16-9-5-10(7-11(6-9)18(19)20)17-13-3-2-8(14)4-12(13)15/h2-7,16-17H,1H3.
What are the key properties of 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 279.25 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80761185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).