N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine

C11H16FN3O2 — CID 54906818

IUPACN-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
SMILESCCNCCCNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H16FN3O2/c1-2-13-6-3-7-14-11-5-4-9(15(16)17)8-10(11)12/h4-5,8,13-14H,2-3,6-7H2,1H3
InChIKeyXNLTYAZXAGAGJP-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.15
Rot. Bonds7

About N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine

N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine (PubChem CID 54906818) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
PubChem CID54906818
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC NameN-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
SMILESCCNCCCNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H16FN3O2/c1-2-13-6-3-7-14-11-5-4-9(15(16)17)8-10(11)12/h4-5,8,13-14H,2-3,6-7H2,1H3
InChIKeyXNLTYAZXAGAGJP-UHFFFAOYSA-N
XLogP2.15
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.15
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-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2-[3-(2-fluoro-4-nitroanilino)propoxy]ethanol
CID 113362585
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
CID 62301494
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
4-[3-(ethylamino)propylamino]-3-fluorobenzamide
CID 54906629
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine (CID 54906818) is N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine is CCNCCCNc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine?
The InChIKey is XNLTYAZXAGAGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-2-13-6-3-7-14-11-5-4-9(15(16)17)8-10(11)12/h4-5,8,13-14H,2-3,6-7H2,1H3.
What are the key properties of N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine?
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine has a molecular weight of 241.27 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 54906818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).