N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine

C12H16FN3O2 — CID 81465828

IUPACN-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(Nc2ccc(F)cc2[N+](=O)[O-])CN1C
InChIInChI=1S/C12H16FN3O2/c1-8-5-10(7-15(8)2)14-11-4-3-9(13)6-12(11)16(17)18/h3-4,6,8,10,14H,5,7H2,1-2H3
InChIKeyGPHSBEMHMGSVCF-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.24
Rot. Bonds3

About N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine

N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine (PubChem CID 81465828) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
PubChem CID81465828
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(Nc2ccc(F)cc2[N+](=O)[O-])CN1C
InChIInChI=1S/C12H16FN3O2/c1-8-5-10(7-15(8)2)14-11-4-3-9(13)6-12(11)16(17)18/h3-4,6,8,10,14H,5,7H2,1-2H3
InChIKeyGPHSBEMHMGSVCF-UHFFFAOYSA-N
XLogP2.24
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.24
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

2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile
CID 82014852
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466441
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
CID 94825818
4-fluoro-2-nitro-N-(2-propylcyclopropyl)aniline
CID 113245630
1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133347843
1,5-dimethyl-N-(2,3,5-trifluorophenyl)pyrrolidin-3-amine
CID 81465856
N-(4-fluoro-2-nitrophenyl)azepan-4-amine
CID 103981106
N-(5-bromo-2,4-difluorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 102852892

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine?
The IUPAC name of N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine (CID 81465828) is N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine.
What is the SMILES notation for N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine?
The canonical SMILES for N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine is CC1CC(Nc2ccc(F)cc2[N+](=O)[O-])CN1C.
What is the InChIKey of N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine?
The InChIKey is GPHSBEMHMGSVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8-5-10(7-15(8)2)14-11-4-3-9(13)6-12(11)16(17)18/h3-4,6,8,10,14H,5,7H2,1-2H3.
What are the key properties of N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine?
N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine has a molecular weight of 253.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 81465828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).