(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone

C13H14F2N2O3 — CID 104699277

IUPAC(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14F2N2O3/c1-2-8-4-3-5-16(8)13(18)9-6-11(15)12(17(19)20)7-10(9)14/h6-8H,2-5H2,1H3
InChIKeyFUHSHIYAOJFPRE-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.89
Rot. Bonds3

About (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone

(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone (PubChem CID 104699277) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
PubChem CID104699277
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14F2N2O3/c1-2-8-4-3-5-16(8)13(18)9-6-11(15)12(17(19)20)7-10(9)14/h6-8H,2-5H2,1H3
InChIKeyFUHSHIYAOJFPRE-UHFFFAOYSA-N
XLogP2.89
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4,5-difluoro-2-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316286
(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 115888735
(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
CID 115642385
(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107122808
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
(5-amino-2,4-difluorophenyl)-(2-ethylazepan-1-yl)methanone
CID 104688589
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(5-chloro-2-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83053352
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
(2-ethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 62681247
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone (CID 104699277) is (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone is CCC1CCCN1C(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The InChIKey is FUHSHIYAOJFPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-2-8-4-3-5-16(8)13(18)9-6-11(15)12(17(19)20)7-10(9)14/h6-8H,2-5H2,1H3.
What are the key properties of (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone has a molecular weight of 284.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 104699277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).