N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine

C12H17FN2O3 — CID 55101038

IUPACN,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine
SMILESCCN(CC)CCOc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-3-14(4-2)8-9-18-11-7-5-6-10(13)12(11)15(16)17/h5-7H,3-4,8-9H2,1-2H3
InChIKeyYUMDKQYUEWFKFS-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.45
Rot. Bonds7

About N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine

N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine (PubChem CID 55101038) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine
PubChem CID55101038
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC NameN,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine
SMILESCCN(CC)CCOc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-3-14(4-2)8-9-18-11-7-5-6-10(13)12(11)15(16)17/h5-7H,3-4,8-9H2,1-2H3
InChIKeyYUMDKQYUEWFKFS-UHFFFAOYSA-N
XLogP2.45
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
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 N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine 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,N-diethyl-2-(3-methoxy-2-nitrophenoxy)ethanamine
CID 142721434
1-fluoro-2-nitro-3-octoxybenzene
CID 63504973
1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene
CID 66233603
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645
1-but-2-enoxy-3-fluoro-2-nitrobenzene
CID 76948199
1-[2-(3-fluoro-2-nitrophenoxy)ethyl]pyrrolidine
CID 62665257
2-[ethyl-[2-(2-nitrophenoxy)ethyl]amino]ethanol
CID 60509442
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
2-nitro-1,3-dioctoxybenzene
CID 537243
5-[2-(diethylamino)ethoxy]-4-methoxy-1-nitro-2-propoxyfluoren-9-one
CID 19594819
1-[(4-chlorophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 65125963

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine?
The IUPAC name of N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine (CID 55101038) is N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine?
The canonical SMILES for N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine is CCN(CC)CCOc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine?
The InChIKey is YUMDKQYUEWFKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-3-14(4-2)8-9-18-11-7-5-6-10(13)12(11)15(16)17/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine?
N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine has a molecular weight of 256.28 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine is sourced from PubChem (CID 55101038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).