N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine

C12H16FN3O2 — CID 55205151

IUPACN-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine
SMILESCCN(c1cc(F)cc([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C12H16FN3O2/c1-2-15(10-3-4-14-8-10)11-5-9(13)6-12(7-11)16(17)18/h5-7,10,14H,2-4,8H2,1H3
InChIKeyRQGWXYORTKUMTF-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.92
Rot. Bonds4

About N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine

N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine (PubChem CID 55205151) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine
PubChem CID55205151
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine
SMILESCCN(c1cc(F)cc([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C12H16FN3O2/c1-2-15(10-3-4-14-8-10)11-5-9(13)6-12(7-11)16(17)18/h5-7,10,14H,2-4,8H2,1H3
InChIKeyRQGWXYORTKUMTF-UHFFFAOYSA-N
XLogP1.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.92
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

N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline
CID 80751849
N-ethyl-3-methyl-5-nitro-N-pyrrolidin-3-ylpyridin-2-amine
CID 63300013
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 107260461
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
N-ethyl-3-fluoro-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641770
3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80782218
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N-ethyl-3-nitro-N-pyrrolidin-3-ylquinolin-4-amine
CID 103964777
N-ethyl-5-nitro-N-piperidin-3-ylpyrimidin-2-amine
CID 63638105
N-ethyl-N-(4-ethylsulfonylphenyl)pyrrolidin-3-amine
CID 63300108

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine (CID 55205151) is N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine is CCN(c1cc(F)cc([N+](=O)[O-])c1)C1CCNC1.
What is the InChIKey of N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is RQGWXYORTKUMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-15(10-3-4-14-8-10)11-5-9(13)6-12(7-11)16(17)18/h5-7,10,14H,2-4,8H2,1H3.
What are the key properties of N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine?
N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 253.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 55205151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).