N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide

C14H18FN3O3 — CID 104974655

IUPACN-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1F)C1CCCNCC1
InChIInChI=1S/C14H18FN3O3/c1-17(10-3-2-7-16-8-6-10)14(19)12-5-4-11(18(20)21)9-13(12)15/h4-5,9-10,16H,2-3,6-8H2,1H3
InChIKeyTYNJOXUJYLTMLU-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.95
Rot. Bonds3

About N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide

N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide (PubChem CID 104974655) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide
PubChem CID104974655
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC NameN-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1F)C1CCCNCC1
InChIInChI=1S/C14H18FN3O3/c1-17(10-3-2-7-16-8-6-10)14(19)12-5-4-11(18(20)21)9-13(12)15/h4-5,9-10,16H,2-3,6-8H2,1H3
InChIKeyTYNJOXUJYLTMLU-UHFFFAOYSA-N
XLogP1.95
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.95
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

2-bromo-N-methyl-4-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442882
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219
2,4-difluoro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443342
2-fluoro-N,4-dimethyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443710
N-cyclopentyl-N-ethyl-2-fluoro-4-nitrobenzamide
CID 87024573
5-fluoro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443365
N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide
CID 107172411
5-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide
CID 43602217
2,5-difluoro-N-methyl-3-nitro-N-piperidin-4-ylbenzamide
CID 107122608
2,3,4-trifluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 79750025
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
N-cyclobutyl-2-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102866417

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide?
The IUPAC name of N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide (CID 104974655) is N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide is CN(C(=O)c1ccc([N+](=O)[O-])cc1F)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide?
The InChIKey is TYNJOXUJYLTMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-17(10-3-2-7-16-8-6-10)14(19)12-5-4-11(18(20)21)9-13(12)15/h4-5,9-10,16H,2-3,6-8H2,1H3.
What are the key properties of N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide?
N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide has a molecular weight of 295.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 104974655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).