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

C14H16F2N2O3 — CID 115888735

IUPAC(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
SMILESCCC1CCC(C)N1C(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H16F2N2O3/c1-3-9-5-4-8(2)17(9)14(19)10-6-12(16)13(18(20)21)7-11(10)15/h6-9H,3-5H2,1-2H3
InChIKeyLRXFFMXNLKMVQZ-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.28
Rot. Bonds3

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

(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone (PubChem CID 115888735) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is (2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
PubChem CID115888735
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
SMILESCCC1CCC(C)N1C(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H16F2N2O3/c1-3-9-5-4-8(2)17(9)14(19)10-6-12(16)13(18(20)21)7-11(10)15/h6-9H,3-5H2,1-2H3
InChIKeyLRXFFMXNLKMVQZ-UHFFFAOYSA-N
XLogP3.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.28
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

(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 83136633
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277
(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 83220602
(2-bromo-3-fluorophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83226850
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
(2-amino-5-methylphenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83218145
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83220835

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone (CID 115888735) is (2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone is CCC1CCC(C)N1C(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of (2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The InChIKey is LRXFFMXNLKMVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-3-9-5-4-8(2)17(9)14(19)10-6-12(16)13(18(20)21)7-11(10)15/h6-9H,3-5H2,1-2H3.
What are the key properties of (2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone has a molecular weight of 298.29 g/mol, XLogP of 3.28, 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-ethyl-5-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 115888735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).