3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine

C13H17FN2O3 — CID 114795960

IUPAC3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(COCCC2CCNC2)cc1F
InChIInChI=1S/C13H17FN2O3/c14-12-7-11(1-2-13(12)16(17)18)9-19-6-4-10-3-5-15-8-10/h1-2,7,10,15H,3-6,8-9H2
InChIKeyDYTWBDSPUVIBKT-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.25
Rot. Bonds6

About 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine

3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine (PubChem CID 114795960) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine
PubChem CID114795960
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(COCCC2CCNC2)cc1F
InChIInChI=1S/C13H17FN2O3/c14-12-7-11(1-2-13(12)16(17)18)9-19-6-4-10-3-5-15-8-10/h1-2,7,10,15H,3-6,8-9H2
InChIKeyDYTWBDSPUVIBKT-UHFFFAOYSA-N
XLogP2.25
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
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'}

Analyze 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine 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-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795948
3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795921
2-[(3-fluoro-4-nitrophenyl)methoxymethyl]morpholine
CID 114468447
3-[2-[(4-chloro-3-fluorophenyl)methoxy]ethyl]piperidine
CID 107882752
3-[2-[(3,4-dimethoxyphenyl)methoxy]ethyl]pyrrolidine
CID 114796045
5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline
CID 106205232
[4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexyl]methanol
CID 106825550
methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate
CID 106940966
4-[(3-bromophenyl)methoxymethyl]-2-fluoro-1-nitrobenzene
CID 82824688
3-[2-[2-(4-nitrophenyl)ethoxy]ethyl]piperidine
CID 62357182
3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile
CID 114796091
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine?
The IUPAC name of 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine (CID 114795960) is 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine.
What is the SMILES notation for 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine?
The canonical SMILES for 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine is O=[N+]([O-])c1ccc(COCCC2CCNC2)cc1F.
What is the InChIKey of 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine?
The InChIKey is DYTWBDSPUVIBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-12-7-11(1-2-13(12)16(17)18)9-19-6-4-10-3-5-15-8-10/h1-2,7,10,15H,3-6,8-9H2.
What are the key properties of 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine?
3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine has a molecular weight of 268.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine is sourced from PubChem (CID 114795960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).