N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride

C15H21ClFN3O3 — CID 120670674

IUPACN-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride
SMILESCC1(C)CCCNC1CNC(=O)c1ccc([N+](=O)[O-])cc1F.Cl
InChIInChI=1S/C15H20FN3O3.ClH/c1-15(2)6-3-7-17-13(15)9-18-14(20)11-5-4-10(19(21)22)8-12(11)16;/h4-5,8,13,17H,3,6-7,9H2,1-2H3,(H,18,20);1H
InChIKeyPCFKWCUQRCAHQS-UHFFFAOYSA-N
MW345.80 g/mol
LogP2.66
Rot. Bonds4

About N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride

N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride (PubChem CID 120670674) has the molecular formula C15H21ClFN3O3 and a molecular weight of 345.80 g/mol. Its IUPAC name is N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride
PubChem CID120670674
Molecular FormulaC15H21ClFN3O3
Molecular Weight345.80 g/mol
Exact Mass345.13
IUPAC NameN-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride
SMILESCC1(C)CCCNC1CNC(=O)c1ccc([N+](=O)[O-])cc1F.Cl
InChIInChI=1S/C15H20FN3O3.ClH/c1-15(2)6-3-7-17-13(15)9-18-14(20)11-5-4-10(19(21)22)8-12(11)16;/h4-5,8,13,17H,3,6-7,9H2,1-2H3,(H,18,20);1H
InChIKeyPCFKWCUQRCAHQS-UHFFFAOYSA-N
XLogP2.66
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 52.66
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

N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide
CID 120670675
4-bromo-N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluorobenzamide;hydrochloride
CID 120670694
N-[(3,3-dimethylpiperidin-2-yl)methyl]-5-fluoro-2-nitrobenzamide;hydrochloride
CID 120670951
2-bromo-N-[(3,3-dimethylpiperidin-2-yl)methyl]-4-fluorobenzamide;hydrochloride
CID 120670746
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
2-fluoro-N-(morpholin-3-ylmethyl)-4-nitrobenzamide
CID 103548414
N-[(3,3-dimethylpiperidin-2-yl)methyl]benzamide;hydrochloride
CID 120670782
N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide
CID 114313844
N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trimethoxybenzamide
CID 120670977
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride
CID 119567681
N-[(3,3-dimethylpiperidin-2-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 120670803

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride (CID 120670674) is N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride is CC1(C)CCCNC1CNC(=O)c1ccc([N+](=O)[O-])cc1F.Cl.
What is the InChIKey of N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride?
The InChIKey is PCFKWCUQRCAHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3.ClH/c1-15(2)6-3-7-17-13(15)9-18-14(20)11-5-4-10(19(21)22)8-12(11)16;/h4-5,8,13,17H,3,6-7,9H2,1-2H3,(H,18,20);1H.
What are the key properties of N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride?
N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride has a molecular weight of 345.80 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120670674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).