2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

C13H15F2N3O3 — CID 107122710

IUPAC2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCN(CC1CCCN1)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F2N3O3/c1-17(7-9-3-2-4-16-9)13(19)10-5-8(14)6-11(12(10)15)18(20)21/h5-6,9,16H,2-4,7H2,1H3
InChIKeyYRXRQBQXVZSTFU-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.70
Rot. Bonds4

About 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 107122710) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID107122710
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCN(CC1CCCN1)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F2N3O3/c1-17(7-9-3-2-4-16-9)13(19)10-5-8(14)6-11(12(10)15)18(20)21/h5-6,9,16H,2-4,7H2,1H3
InChIKeyYRXRQBQXVZSTFU-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

3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607775
2,4,5-trifluoro-3-hydroxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607911
2,4,6-trifluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607688
2,5-difluoro-N-methyl-3-nitro-N-piperidin-4-ylbenzamide
CID 107122608
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
3,4,5-trifluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607828
2,5-difluoro-N-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 107121843
N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121820
2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607682
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106614171
2-fluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607793

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (CID 107122710) is 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is CN(CC1CCCN1)C(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is YRXRQBQXVZSTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-17(7-9-3-2-4-16-9)13(19)10-5-8(14)6-11(12(10)15)18(20)21/h5-6,9,16H,2-4,7H2,1H3.
What are the key properties of 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide 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 2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 107122710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).