[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone

C13H16FN3O3 — CID 63165483

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H16FN3O3/c1-15(2)10-5-6-16(8-10)13(18)9-3-4-11(14)12(7-9)17(19)20/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyXTBGZKNBEHTTNN-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.51
Rot. Bonds3

About [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone

[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone (PubChem CID 63165483) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
PubChem CID63165483
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H16FN3O3/c1-15(2)10-5-6-16(8-10)13(18)9-3-4-11(14)12(7-9)17(19)20/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyXTBGZKNBEHTTNN-UHFFFAOYSA-N
XLogP1.51
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.51
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-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone 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-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570122
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63184756
[3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 63174933
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone (CID 63165483) is [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone is CN(C)C1CCN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone?
The InChIKey is XTBGZKNBEHTTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-15(2)10-5-6-16(8-10)13(18)9-3-4-11(14)12(7-9)17(19)20/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone?
[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone has a molecular weight of 281.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 63165483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).