1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one

C13H16FN3O3 — CID 133366730

IUPAC1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H16FN3O3/c1-2-12(18)16-7-6-9(8-16)15-11-5-3-4-10(14)13(11)17(19)20/h3-5,9,15H,2,6-8H2,1H3
InChIKeyCGZSYSJQWIBTRF-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.16
Rot. Bonds4

About 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one

1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one (PubChem CID 133366730) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
PubChem CID133366730
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H16FN3O3/c1-2-12(18)16-7-6-9(8-16)15-11-5-3-4-10(14)13(11)17(19)20/h3-5,9,15H,2,6-8H2,1H3
InChIKeyCGZSYSJQWIBTRF-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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

tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366614
1-[3-[(8-fluoro-2-methylquinolin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 133369306
(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone
CID 133307998
cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate
CID 122148615
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 56804320
1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568286
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119413951
3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80792318

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one (CID 133366730) is 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Nc2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CGZSYSJQWIBTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-2-12(18)16-7-6-9(8-16)15-11-5-3-4-10(14)13(11)17(19)20/h3-5,9,15H,2,6-8H2,1H3.
What are the key properties of 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one?
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 281.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 133366730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).