N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide

C13H15F2N3O3 — CID 79759439

IUPACN-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1F)C1CCNC1
InChIInChI=1S/C13H15F2N3O3/c1-2-17(8-5-6-16-7-8)13(19)11-9(14)3-4-10(12(11)15)18(20)21/h3-4,8,16H,2,5-7H2,1H3
InChIKeyAPBUNDSWPBZTJO-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.70
Rot. Bonds4

About N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide

N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide (PubChem CID 79759439) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide
PubChem CID79759439
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC NameN-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1F)C1CCNC1
InChIInChI=1S/C13H15F2N3O3/c1-2-17(8-5-6-16-7-8)13(19)11-9(14)3-4-10(12(11)15)18(20)21/h3-4,8,16H,2,5-7H2,1H3
InChIKeyAPBUNDSWPBZTJO-UHFFFAOYSA-N
XLogP1.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.70
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-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802
N-ethyl-2,6-difluoro-3-methyl-N-piperidin-4-ylbenzamide
CID 82816613
2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide
CID 107122923
N-ethyl-3-methoxy-4-nitro-N-pyrrolidin-3-ylbenzamide
CID 104783801
N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806
2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 79758984
2,6-difluoro-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79773554
4-chloro-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzamide
CID 63299739
N-ethyl-2-fluoro-5-methyl-N-pyrrolidin-3-ylbenzamide
CID 62514257
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide
CID 103740637
4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119530295

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide (CID 79759439) is N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide is CCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1F)C1CCNC1.
What is the InChIKey of N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide?
The InChIKey is APBUNDSWPBZTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-2-17(8-5-6-16-7-8)13(19)11-9(14)3-4-10(12(11)15)18(20)21/h3-4,8,16H,2,5-7H2,1H3.
What are the key properties of N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide?
N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide has a molecular weight of 299.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 79759439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).