3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide

C13H16FN3O3 — CID 62681454

IUPAC3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
SMILESCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C13H16FN3O3/c1-16-5-4-9(8-16)7-15-13(18)10-2-3-12(17(19)20)11(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,18)
InChIKeyJIBVSKUKMJKETQ-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.42
Rot. Bonds4

About 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide

3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide (PubChem CID 62681454) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
PubChem CID62681454
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
SMILESCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C13H16FN3O3/c1-16-5-4-9(8-16)7-15-13(18)10-2-3-12(17(19)20)11(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,18)
InChIKeyJIBVSKUKMJKETQ-UHFFFAOYSA-N
XLogP1.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-amino-3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 62682426
4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63184925
3-fluoro-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79359617
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 103872705
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
CID 124572243
2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 115930947
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 16895526
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466
4-fluoro-N-[(1-methylpiperidin-3-yl)methyl]-3-sulfanylbenzamide
CID 107026989

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide (CID 62681454) is 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide is CN1CCC(CNC(=O)c2ccc([N+](=O)[O-])c(F)c2)C1.
What is the InChIKey of 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is JIBVSKUKMJKETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-16-5-4-9(8-16)7-15-13(18)10-2-3-12(17(19)20)11(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,18).
What are the key properties of 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide?
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 281.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 62681454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).