3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

C14H17Cl2F3N4O3 — CID 120812018

IUPAC3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClF3N4O3.ClH/c15-10-3-1-2-9(12(10)22(24)25)13(23)20-8-11(14(16,17)18)21-6-4-19-5-7-21;/h1-3,11,19H,4-8H2,(H,20,23);1H
InChIKeyZIXOJCHVZKWHPE-UHFFFAOYSA-N
MW417.22 g/mol
LogP2.24
Rot. Bonds5

About 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 120812018) has the molecular formula C14H17Cl2F3N4O3 and a molecular weight of 417.22 g/mol. Its IUPAC name is 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID120812018
Molecular FormulaC14H17Cl2F3N4O3
Molecular Weight417.22 g/mol
Exact Mass416.06
IUPAC Name3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClF3N4O3.ClH/c15-10-3-1-2-9(12(10)22(24)25)13(23)20-8-11(14(16,17)18)21-6-4-19-5-7-21;/h1-3,11,19H,4-8H2,(H,20,23);1H
InChIKeyZIXOJCHVZKWHPE-UHFFFAOYSA-N
XLogP2.24
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813479
2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813410
2-anilino-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811339
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813828
2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811350
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811198
2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 120811653
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120812383
2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811752
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813497
2-chloro-4-fluoro-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813211

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 120812018) is 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is ZIXOJCHVZKWHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4O3.ClH/c15-10-3-1-2-9(12(10)22(24)25)13(23)20-8-11(14(16,17)18)21-6-4-19-5-7-21;/h1-3,11,19H,4-8H2,(H,20,23);1H.
What are the key properties of 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 417.22 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 120812018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).