4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline

C13H18FN3O3 — CID 114794371

IUPAC4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
SMILESCOc1cc(NCCC2CCCN2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-20-13-8-11(12(17(18)19)7-10(13)14)16-6-4-9-3-2-5-15-9/h7-9,15-16H,2-6H2,1H3
InChIKeyPOMBZBSQCRSUIZ-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.30
Rot. Bonds6

About 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline

4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline (PubChem CID 114794371) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
PubChem CID114794371
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
SMILESCOc1cc(NCCC2CCCN2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-20-13-8-11(12(17(18)19)7-10(13)14)16-6-4-9-3-2-5-15-9/h7-9,15-16H,2-6H2,1H3
InChIKeyPOMBZBSQCRSUIZ-UHFFFAOYSA-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'}

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Related Compounds

2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114794496
2-[2-(2-fluoro-5-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 107260643
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106750006
4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973486
1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 115301540

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline?
The IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline (CID 114794371) is 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline.
What is the SMILES notation for 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline?
The canonical SMILES for 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline is COc1cc(NCCC2CCCN2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline?
The InChIKey is POMBZBSQCRSUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-20-13-8-11(12(17(18)19)7-10(13)14)16-6-4-9-3-2-5-15-9/h7-9,15-16H,2-6H2,1H3.
What are the key properties of 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline?
4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)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 4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline is sourced from PubChem (CID 114794371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).