1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide

C13H16FN3O3 — CID 107348066

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C13H16FN3O3/c14-12-10(2-1-3-11(12)17(19)20)8-16-6-4-9(5-7-16)13(15)18/h1-3,9H,4-8H2,(H2,15,18)
InChIKeyVGTVJRKEQKRHJX-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.43
Rot. Bonds4

About 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide

1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide (PubChem CID 107348066) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
PubChem CID107348066
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C13H16FN3O3/c14-12-10(2-1-3-11(12)17(19)20)8-16-6-4-9(5-7-16)13(15)18/h1-3,9H,4-8H2,(H2,15,18)
InChIKeyVGTVJRKEQKRHJX-UHFFFAOYSA-N
XLogP1.43
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.43
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-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 107348429
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 107348405
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
2-[1-[(2-fluoro-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 107350281
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337
1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 126842156
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 107348349
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 107348386

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide (CID 107348066) is 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is VGTVJRKEQKRHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-12-10(2-1-3-11(12)17(19)20)8-16-6-4-9(5-7-16)13(15)18/h1-3,9H,4-8H2,(H2,15,18).
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide?
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 281.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 107348066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).