3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one

C14H17F3N4O3 — CID 119401775

IUPAC3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C14H17F3N4O3/c15-14(16,17)10-1-2-11(12(9-10)21(23)24)19-4-3-13(22)20-7-5-18-6-8-20/h1-2,9,18-19H,3-8H2
InChIKeyWXZVBHSFDBKMRT-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.85
Rot. Bonds5

About 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one

3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one (PubChem CID 119401775) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
PubChem CID119401775
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C14H17F3N4O3/c15-14(16,17)10-1-2-11(12(9-10)21(23)24)19-4-3-13(22)20-7-5-18-6-8-20/h1-2,9,18-19H,3-8H2
InChIKeyWXZVBHSFDBKMRT-UHFFFAOYSA-N
XLogP1.85
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.85
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

1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
CID 46432136
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-(2,2-dimethylmorpholin-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 86981354
3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256136
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 134063660
4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720883
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 120816029
3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55447654

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one (CID 119401775) is 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is WXZVBHSFDBKMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c15-14(16,17)10-1-2-11(12(9-10)21(23)24)19-4-3-13(22)20-7-5-18-6-8-20/h1-2,9,18-19H,3-8H2.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one?
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 346.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 119401775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).