2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide

C12H13F2N3O4 — CID 79758984

IUPAC2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1F)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C12H13F2N3O4/c1-16(8-4-15-5-9(8)18)12(19)10-6(13)2-3-7(11(10)14)17(20)21/h2-3,8-9,15,18H,4-5H2,1H3/t8-,9-/m1/s1
InChIKeyDDBFGNNMOYKFQC-RKDXNWHRSA-N
MW301.25 g/mol
LogP0.28
Rot. Bonds3

About 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide

2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide (PubChem CID 79758984) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
PubChem CID79758984
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Name2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1c(F)ccc([N+](=O)[O-])c1F)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C12H13F2N3O4/c1-16(8-4-15-5-9(8)18)12(19)10-6(13)2-3-7(11(10)14)17(20)21/h2-3,8-9,15,18H,4-5H2,1H3/t8-,9-/m1/s1
InChIKeyDDBFGNNMOYKFQC-RKDXNWHRSA-N
XLogP0.28
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 103852286
N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 79759439
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
N-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802
2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide
CID 104956238
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 106441102
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
2,6-difluoro-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79773554
2,6-difluoro-3-nitrobenzamide
CID 2780101

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide (CID 79758984) is 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide is CN(C(=O)c1c(F)ccc([N+](=O)[O-])c1F)[C@@H]1CNC[C@H]1O.
What is the InChIKey of 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide?
The InChIKey is DDBFGNNMOYKFQC-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c1-16(8-4-15-5-9(8)18)12(19)10-6(13)2-3-7(11(10)14)17(20)21/h2-3,8-9,15,18H,4-5H2,1H3/t8-,9-/m1/s1.
What are the key properties of 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide?
2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 301.25 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 79758984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).