1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one

C15H18F3N3O3 — CID 133498622

IUPAC1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one
SMILESCC(C)CN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1=O
InChIInChI=1S/C15H18F3N3O3/c1-10(2)8-20-6-5-19(9-14(20)22)13-4-3-11(21(23)24)7-12(13)15(16,17)18/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyGXDBFONNAPCLFG-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.92
Rot. Bonds4

About 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one

1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one (PubChem CID 133498622) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one
PubChem CID133498622
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one
SMILESCC(C)CN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1=O
InChIInChI=1S/C15H18F3N3O3/c1-10(2)8-20-6-5-19(9-14(20)22)13-4-3-11(21(23)24)7-12(13)15(16,17)18/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyGXDBFONNAPCLFG-UHFFFAOYSA-N
XLogP2.92
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one
CID 133498676
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334832
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 47072294
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one?
The IUPAC name of 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one (CID 133498622) is 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one?
The canonical SMILES for 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one is CC(C)CN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1=O.
What is the InChIKey of 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one?
The InChIKey is GXDBFONNAPCLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-10(2)8-20-6-5-19(9-14(20)22)13-4-3-11(21(23)24)7-12(13)15(16,17)18/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one?
1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one has a molecular weight of 345.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one is sourced from PubChem (CID 133498622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).