2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride

C13H17ClFN3O3 — CID 119463599

IUPAC2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCC1CCCNC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O3.ClH/c14-12-6-10(17(19)20)3-4-11(12)13(18)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,18);1H
InChIKeyZCAUWFSWCIDRRK-UHFFFAOYSA-N
MW317.75 g/mol
LogP1.89
Rot. Bonds4

About 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride

2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride (PubChem CID 119463599) has the molecular formula C13H17ClFN3O3 and a molecular weight of 317.75 g/mol. Its IUPAC name is 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
PubChem CID119463599
Molecular FormulaC13H17ClFN3O3
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC Name2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCC1CCCNC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O3.ClH/c14-12-6-10(17(19)20)3-4-11(12)13(18)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,18);1H
InChIKeyZCAUWFSWCIDRRK-UHFFFAOYSA-N
XLogP1.89
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.89
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

2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464595
2-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464316
4-(3,4-dimethylphenyl)-2-fluoro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462137
5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119461374
2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554125
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
5-fluoro-3-methyl-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464062
2-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 119557297
2-bromo-4-fluoro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462396
N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride
CID 120670674
N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide
CID 114313844

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride (CID 119463599) is 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride is Cl.O=C(NCC1CCCNC1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
The InChIKey is ZCAUWFSWCIDRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3.ClH/c14-12-6-10(17(19)20)3-4-11(12)13(18)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,18);1H.
What are the key properties of 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride?
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride has a molecular weight of 317.75 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 119463599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).