1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine

C12H16FN3O2 — CID 91283730

IUPAC1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H16FN3O2/c1-14(2)10-5-6-15(8-10)12-4-3-9(16(17)18)7-11(12)13/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyDMAZLGFGIALEIC-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.87
Rot. Bonds3

About 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine

1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine (PubChem CID 91283730) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
PubChem CID91283730
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H16FN3O2/c1-14(2)10-5-6-15(8-10)12-4-3-9(16(17)18)7-11(12)13/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyDMAZLGFGIALEIC-UHFFFAOYSA-N
XLogP1.87
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76986788
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine (CID 91283730) is 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(c2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is DMAZLGFGIALEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-14(2)10-5-6-15(8-10)12-4-3-9(16(17)18)7-11(12)13/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine?
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 253.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 91283730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).