2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine

C14H18F3N3O2 — CID 133431429

IUPAC2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine
SMILESCc1cc(N2CCN(CC(F)(F)F)C(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18F3N3O2/c1-10-7-12(3-4-13(10)20(21)22)18-5-6-19(11(2)8-18)9-14(15,16)17/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyJHIPTPFOOIHTAG-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.98
Rot. Bonds3

About 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine

2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine (PubChem CID 133431429) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine
PubChem CID133431429
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine
SMILESCc1cc(N2CCN(CC(F)(F)F)C(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18F3N3O2/c1-10-7-12(3-4-13(10)20(21)22)18-5-6-19(11(2)8-18)9-14(15,16)17/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyJHIPTPFOOIHTAG-UHFFFAOYSA-N
XLogP2.98
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.98
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

2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine
CID 133431499
5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline
CID 133431478
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine
CID 133338629
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 58624651
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine (CID 133431429) is 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine is Cc1cc(N2CCN(CC(F)(F)F)C(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is JHIPTPFOOIHTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-10-7-12(3-4-13(10)20(21)22)18-5-6-19(11(2)8-18)9-14(15,16)17/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine?
2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 317.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 133431429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).