2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline

C13H18FN3O3 — CID 107260550

IUPAC2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
SMILESCOc1cc(NCC[C@@H]2CCCN2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-20-13-8-11(10(14)7-12(13)17(18)19)16-6-4-9-3-2-5-15-9/h7-9,15-16H,2-6H2,1H3/t9-/m0/s1
InChIKeyRJRBEPDMJAACCH-VIFPVBQESA-N
MW283.30 g/mol
LogP2.30
Rot. Bonds6

About 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline

2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline (PubChem CID 107260550) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
PubChem CID107260550
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
SMILESCOc1cc(NCC[C@@H]2CCCN2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-20-13-8-11(10(14)7-12(13)17(18)19)16-6-4-9-3-2-5-15-9/h7-9,15-16H,2-6H2,1H3/t9-/m0/s1
InChIKeyRJRBEPDMJAACCH-VIFPVBQESA-N
XLogP2.30
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline 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

4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methylpiperidin-3-amine
CID 107260546
2-[2-(2-fluoro-5-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 107260643
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973486
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline (CID 107260550) is 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline.
What is the SMILES notation for 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The canonical SMILES for 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline is COc1cc(NCC[C@@H]2CCCN2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The InChIKey is RJRBEPDMJAACCH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-20-13-8-11(10(14)7-12(13)17(18)19)16-6-4-9-3-2-5-15-9/h7-9,15-16H,2-6H2,1H3/t9-/m0/s1.
What are the key properties of 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline has a molecular weight of 283.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline is sourced from PubChem (CID 107260550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).