N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide

C14H18FN3O3 — CID 133274957

IUPACN-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18FN3O3/c1-10(19)16-8-11-3-2-6-17(9-11)13-5-4-12(15)7-14(13)18(20)21/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,19)
InChIKeyXTRKWSNSYGGRDF-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.09
Rot. Bonds4

About N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide

N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide (PubChem CID 133274957) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
PubChem CID133274957
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC NameN-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18FN3O3/c1-10(19)16-8-11-3-2-6-17(9-11)13-5-4-12(15)7-14(13)18(20)21/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,19)
InChIKeyXTRKWSNSYGGRDF-UHFFFAOYSA-N
XLogP2.09
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.09
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-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 60595066
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 56805196
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
1-(4-fluoro-2-nitrophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49431535
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 133360955
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide
CID 14834664
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide (CID 133274957) is N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide is CC(=O)NCC1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide?
The InChIKey is XTRKWSNSYGGRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-10(19)16-8-11-3-2-6-17(9-11)13-5-4-12(15)7-14(13)18(20)21/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,19).
What are the key properties of N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide?
N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide has a molecular weight of 295.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 133274957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).