1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone

C14H17F3N4O3 — CID 2915848

IUPAC1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
SMILESCN1CCN(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17F3N4O3/c1-19-4-6-20(7-5-19)13(22)9-18-11-3-2-10(14(15,16)17)8-12(11)21(23)24/h2-3,8,18H,4-7,9H2,1H3
InChIKeyIZDRIHHIVOELII-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.80
Rot. Bonds4

About 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone

1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone (PubChem CID 2915848) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
PubChem CID2915848
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
SMILESCN1CCN(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17F3N4O3/c1-19-4-6-20(7-5-19)13(22)9-18-11-3-2-10(14(15,16)17)8-12(11)21(23)24/h2-3,8,18H,4-7,9H2,1H3
InChIKeyIZDRIHHIVOELII-UHFFFAOYSA-N
XLogP1.80
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
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

7-(Trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
CID 5311897
2-[(4-fluorobenzyl)amino]-N-(2-nitrophenyl)acetamide
CID 4187904
3,3-dimethyl-1-(4-nitrobenzyl)-3,4-dihydroquinoxalin-2(1H)-one
CID 763761
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine
CID 2775751
2-[benzyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4556994
2,2,6,6-tetramethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 566712
N-(4-butylphenyl)-N'-{2-[4-(4-nitrobenzyl)piperazin-1-yl]ethyl}ethanediamide
CID 4692200
5-Nitro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 21189964
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 2883112
Acetamide, N-(4-methyl-2-nitrophenyl)-
CID 69162
N1-(2-Nitro-4-(trifluoromethyl)phenyl)-1,2-ethanediamine
CID 2728280
Acetamide, N-(4-butyl-2-nitrophenyl)-
CID 77228

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone (CID 2915848) is 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone is CN1CCN(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The InChIKey is IZDRIHHIVOELII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-19-4-6-20(7-5-19)13(22)9-18-11-3-2-10(14(15,16)17)8-12(11)21(23)24/h2-3,8,18H,4-7,9H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone has a molecular weight of 346.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 2915848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).