3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide

C13H16FN3O3 — CID 114696332

IUPAC3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide
SMILESCC1(NC(=O)c2cc(F)cc([N+](=O)[O-])c2)CCNCC1
InChIInChI=1S/C13H16FN3O3/c1-13(2-4-15-5-3-13)16-12(18)9-6-10(14)8-11(7-9)17(19)20/h6-8,15H,2-5H2,1H3,(H,16,18)
InChIKeyQDHNRCCHTJCVHR-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.61
Rot. Bonds3

About 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide

3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide (PubChem CID 114696332) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide
PubChem CID114696332
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide
SMILESCC1(NC(=O)c2cc(F)cc([N+](=O)[O-])c2)CCNCC1
InChIInChI=1S/C13H16FN3O3/c1-13(2-4-15-5-3-13)16-12(18)9-6-10(14)8-11(7-9)17(19)20/h6-8,15H,2-5H2,1H3,(H,16,18)
InChIKeyQDHNRCCHTJCVHR-UHFFFAOYSA-N
XLogP1.61
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
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-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-nitrobenzamide;hydrochloride
CID 120892055
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide
CID 114631199
3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide
CID 103899509
2-methoxy-N-(4-methylpiperidin-4-yl)-4-nitrobenzamide
CID 114696408
N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 107335130
1-cyclopropyl-N-(4-methylpiperidin-4-yl)-4-nitropyrrole-2-carboxamide
CID 114696474
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
CID 104957240
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113273671

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide (CID 114696332) is 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide is CC1(NC(=O)c2cc(F)cc([N+](=O)[O-])c2)CCNCC1.
What is the InChIKey of 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide?
The InChIKey is QDHNRCCHTJCVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-13(2-4-15-5-3-13)16-12(18)9-6-10(14)8-11(7-9)17(19)20/h6-8,15H,2-5H2,1H3,(H,16,18).
What are the key properties of 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide?
3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide has a molecular weight of 281.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide is sourced from PubChem (CID 114696332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).