1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine

C19H17F6N3O2 — CID 91214291

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F6N3O2/c20-18(21,22)14-3-1-2-13(10-14)12-26-6-8-27(9-7-26)16-5-4-15(19(23,24)25)11-17(16)28(29)30/h1-5,10-11H,6-9,12H2
InChIKeyDBBSJULLUCRQHZ-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.95
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 91214291) has the molecular formula C19H17F6N3O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID91214291
Molecular FormulaC19H17F6N3O2
Molecular Weight433.35 g/mol
Exact Mass433.12
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F6N3O2/c20-18(21,22)14-3-1-2-13(10-14)12-26-6-8-27(9-7-26)16-5-4-15(19(23,24)25)11-17(16)28(29)30/h1-5,10-11H,6-9,12H2
InChIKeyDBBSJULLUCRQHZ-UHFFFAOYSA-N
XLogP4.95
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 54378771
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 9339294
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 78832653
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
CID 17385355
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 18101780

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine (CID 91214291) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is DBBSJULLUCRQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O2/c20-18(21,22)14-3-1-2-13(10-14)12-26-6-8-27(9-7-26)16-5-4-15(19(23,24)25)11-17(16)28(29)30/h1-5,10-11H,6-9,12H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 433.35 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 91214291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).