2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

C13H15F2N3O3 — CID 103740573

IUPAC2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F2N3O3/c14-9-3-4-10(18(20)21)12(15)11(9)13(19)16-5-8-17-6-1-2-7-17/h3-4H,1-2,5-8H2,(H,16,19)
InChIKeyJJVLBHMYDKXNQL-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.70
Rot. Bonds5

About 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 103740573) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID103740573
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F2N3O3/c14-9-3-4-10(18(20)21)12(15)11(9)13(19)16-5-8-17-6-1-2-7-17/h3-4H,1-2,5-8H2,(H,16,19)
InChIKeyJJVLBHMYDKXNQL-UHFFFAOYSA-N
XLogP1.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62642033
5-hydrazinyl-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62640963
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 103740573) is 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is JJVLBHMYDKXNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c14-9-3-4-10(18(20)21)12(15)11(9)13(19)16-5-8-17-6-1-2-7-17/h3-4H,1-2,5-8H2,(H,16,19).
What are the key properties of 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 299.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 103740573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).