N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine

C9H11F2N3O2 — CID 115507547

IUPACN'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
SMILESNCCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O2/c10-6-4-7(11)9(14(15)16)8(5-6)13-3-1-2-12/h4-5,13H,1-3,12H2
InChIKeyQIRBPQFGZROJHJ-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.63
Rot. Bonds5

About N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine

N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine (PubChem CID 115507547) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
PubChem CID115507547
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC NameN'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
SMILESNCCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O2/c10-6-4-7(11)9(14(15)16)8(5-6)13-3-1-2-12/h4-5,13H,1-3,12H2
InChIKeyQIRBPQFGZROJHJ-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
5-(3,5-difluoro-2-nitroanilino)pentanamide
CID 106239018
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
N-(3-cyclopentylpropyl)-3,5-difluoro-2-nitroaniline
CID 106012836
ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
CID 115507456
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol
CID 104594423
3-(3,5-difluoro-2-nitroanilino)-N-methylpropanamide
CID 113325523

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine (CID 115507547) is N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine is NCCCNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine?
The InChIKey is QIRBPQFGZROJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c10-6-4-7(11)9(14(15)16)8(5-6)13-3-1-2-12/h4-5,13H,1-3,12H2.
What are the key properties of N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine?
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine has a molecular weight of 231.20 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 115507547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).