4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one

C15H19F2N3O4 — CID 133498676

IUPAC4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CN1CCN(c2ccc([N+](=O)[O-])cc2OC(F)F)CC1=O
InChIInChI=1S/C15H19F2N3O4/c1-10(2)8-19-6-5-18(9-14(19)21)12-4-3-11(20(22)23)7-13(12)24-15(16)17/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyCASCDZWEFXQQFI-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.50
Rot. Bonds6

About 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one

4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one (PubChem CID 133498676) has the molecular formula C15H19F2N3O4 and a molecular weight of 343.33 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one
PubChem CID133498676
Molecular FormulaC15H19F2N3O4
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CN1CCN(c2ccc([N+](=O)[O-])cc2OC(F)F)CC1=O
InChIInChI=1S/C15H19F2N3O4/c1-10(2)8-19-6-5-18(9-14(19)21)12-4-3-11(20(22)23)7-13(12)24-15(16)17/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyCASCDZWEFXQQFI-UHFFFAOYSA-N
XLogP2.50
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one
CID 133498622
4-[2-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133467733
1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid
CID 87679317
N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide
CID 133467929
1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
CID 118418725
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
1-(2-methylpropyl)-3-(4-nitrophenyl)imidazolidine-2,4-dione
CID 63064359
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one (CID 133498676) is 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one is CC(C)CN1CCN(c2ccc([N+](=O)[O-])cc2OC(F)F)CC1=O.
What is the InChIKey of 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one?
The InChIKey is CASCDZWEFXQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O4/c1-10(2)8-19-6-5-18(9-14(19)21)12-4-3-11(20(22)23)7-13(12)24-15(16)17/h3-4,7,10,15H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one?
4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one has a molecular weight of 343.33 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 133498676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).