1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione

C18H16FN3O4 — CID 15994505

IUPAC1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN3O4/c19-14-4-2-1-3-12(14)9-10-20-15-6-5-13(11-16(15)22(25)26)21-17(23)7-8-18(21)24/h1-6,11,20H,7-10H2
InChIKeyCICLGAFYHLGHCK-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione

1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione (PubChem CID 15994505) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
PubChem CID15994505
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN3O4/c19-14-4-2-1-3-12(14)9-10-20-15-6-5-13(11-16(15)22(25)26)21-17(23)7-8-18(21)24/h1-6,11,20H,7-10H2
InChIKeyCICLGAFYHLGHCK-UHFFFAOYSA-N
XLogP3.04
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365308
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
CID 46374519
1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione
CID 24761538
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555653
(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
CID 98332198
1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione
CID 24761455
(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-[2-(2-fluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 62589948
3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5009706

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione (CID 15994505) is 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione?
The InChIKey is CICLGAFYHLGHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c19-14-4-2-1-3-12(14)9-10-20-15-6-5-13(11-16(15)22(25)26)21-17(23)7-8-18(21)24/h1-6,11,20H,7-10H2.
What are the key properties of 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione?
1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione has a molecular weight of 357.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 15994505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).