3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride

C14H17ClF3N3O3 — CID 66545519

IUPAC3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
SMILESCl.O=C(c1cccc([N+](=O)[O-])c1)N(CC(F)(F)F)C1CCNCC1
InChIInChI=1S/C14H16F3N3O3.ClH/c15-14(16,17)9-19(11-4-6-18-7-5-11)13(21)10-2-1-3-12(8-10)20(22)23;/h1-3,8,11,18H,4-7,9H2;1H
InChIKeyCKKGOOSIQWZLOF-UHFFFAOYSA-N
MW367.76 g/mol
LogP2.77
Rot. Bonds4

About 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride

3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (PubChem CID 66545519) has the molecular formula C14H17ClF3N3O3 and a molecular weight of 367.76 g/mol. Its IUPAC name is 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
PubChem CID66545519
Molecular FormulaC14H17ClF3N3O3
Molecular Weight367.76 g/mol
Exact Mass367.09
IUPAC Name3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
SMILESCl.O=C(c1cccc([N+](=O)[O-])c1)N(CC(F)(F)F)C1CCNCC1
InChIInChI=1S/C14H16F3N3O3.ClH/c15-14(16,17)9-19(11-4-6-18-7-5-11)13(21)10-2-1-3-12(8-10)20(22)23;/h1-3,8,11,18H,4-7,9H2;1H
InChIKeyCKKGOOSIQWZLOF-UHFFFAOYSA-N
XLogP2.77
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 52.77
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-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806
N-ethyl-3-nitro-N-piperidin-3-ylbenzamide
CID 63636738
3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
CID 82177207
N-cyclopentyl-2-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 122145985
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzamide
CID 61410101
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
4-amino-3-nitro-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119826016
3-[piperidin-4-yl(propyl)carbamoyl]benzoic acid
CID 61408528
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-3-nitrobenzamide
CID 61230667
3-(3-nitrophenyl)-N-piperidin-4-yl-N-propylpropanamide
CID 119823365
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744469

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The IUPAC name of 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (CID 66545519) is 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The canonical SMILES for 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is Cl.O=C(c1cccc([N+](=O)[O-])c1)N(CC(F)(F)F)C1CCNCC1.
What is the InChIKey of 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The InChIKey is CKKGOOSIQWZLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3.ClH/c15-14(16,17)9-19(11-4-6-18-7-5-11)13(21)10-2-1-3-12(8-10)20(22)23;/h1-3,8,11,18H,4-7,9H2;1H.
What are the key properties of 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride has a molecular weight of 367.76 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is sourced from PubChem (CID 66545519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).