3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline

C13H18FN3O2 — CID 55172215

IUPAC3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline
SMILESCN1CCC(CN(C)c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H18FN3O2/c1-15-7-6-10(8-15)9-16(2)12-5-3-4-11(14)13(12)17(18)19/h3-5,10H,6-9H2,1-2H3
InChIKeyVJXGPQVMRCOOOK-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.12
Rot. Bonds4

About 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline

3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline (PubChem CID 55172215) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline
PubChem CID55172215
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline
SMILESCN1CCC(CN(C)c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H18FN3O2/c1-15-7-6-10(8-15)9-16(2)12-5-3-4-11(14)13(12)17(18)19/h3-5,10H,6-9H2,1-2H3
InChIKeyVJXGPQVMRCOOOK-UHFFFAOYSA-N
XLogP2.12
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.12
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 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline (CID 55172215) is 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline is CN1CCC(CN(C)c2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline?
The InChIKey is VJXGPQVMRCOOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-15-7-6-10(8-15)9-16(2)12-5-3-4-11(14)13(12)17(18)19/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline?
3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline has a molecular weight of 267.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 55172215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).