2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline

C12H15F3N4O2 — CID 58624651

IUPAC2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
SMILESNc1cc(N2CCN(CC(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)8-17-3-5-18(6-4-17)9-1-2-11(19(20)21)10(16)7-9/h1-2,7H,3-6,8,16H2
InChIKeyVILNUAFMVIJMKS-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.86
Rot. Bonds3

About 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline

2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline (PubChem CID 58624651) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
PubChem CID58624651
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
SMILESNc1cc(N2CCN(CC(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)8-17-3-5-18(6-4-17)9-1-2-11(19(20)21)10(16)7-9/h1-2,7H,3-6,8,16H2
InChIKeyVILNUAFMVIJMKS-UHFFFAOYSA-N
XLogP1.86
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
CID 58624800
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 104528796
5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 66863894
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The IUPAC name of 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline (CID 58624651) is 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The canonical SMILES for 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline is Nc1cc(N2CCN(CC(F)(F)F)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The InChIKey is VILNUAFMVIJMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)8-17-3-5-18(6-4-17)9-1-2-11(19(20)21)10(16)7-9/h1-2,7H,3-6,8,16H2.
What are the key properties of 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline has a molecular weight of 304.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 58624651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).