2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine

C9H11F2N3O2 — CID 114384183

IUPAC2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine
SMILESNCC(F)(F)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O2/c10-9(11,5-12)6-13-7-3-1-2-4-8(7)14(15)16/h1-4,13H,5-6,12H2
InChIKeyFXSMIDIJUCCNHL-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.60
Rot. Bonds5

About 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine

2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine (PubChem CID 114384183) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound Name2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine
PubChem CID114384183
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine
SMILESNCC(F)(F)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O2/c10-9(11,5-12)6-13-7-3-1-2-4-8(7)14(15)16/h1-4,13H,5-6,12H2
InChIKeyFXSMIDIJUCCNHL-UHFFFAOYSA-N
XLogP1.60
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.60
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 2,2-difluoro-N'-(2-nitrophenyl)propane-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

N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide
CID 63858648
2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
CID 114384276
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-nitroanilino)acetamide
CID 119655425

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine?
The IUPAC name of 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine (CID 114384183) is 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine is NCC(F)(F)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine?
The InChIKey is FXSMIDIJUCCNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c10-9(11,5-12)6-13-7-3-1-2-4-8(7)14(15)16/h1-4,13H,5-6,12H2.
What are the key properties of 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine?
2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine has a molecular weight of 231.20 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 114384183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).