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

C18H18F3N3O2 — CID 2838112

IUPAC1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)15-3-1-2-14(12-15)13-22-8-10-23(11-9-22)16-4-6-17(7-5-16)24(25)26/h1-7,12H,8-11,13H2
InChIKeyLPVCFPLUVQZBOK-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.94
Rot. Bonds4

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

1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 2838112) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID2838112
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)15-3-1-2-14(12-15)13-22-8-10-23(11-9-22)16-4-6-17(7-5-16)24(25)26/h1-7,12H,8-11,13H2
InChIKeyLPVCFPLUVQZBOK-UHFFFAOYSA-N
XLogP3.94
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.94
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

1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 9339294
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 54378771
3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
CID 135127202
1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 46614929
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352206

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine (CID 2838112) is 1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is LPVCFPLUVQZBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)15-3-1-2-14(12-15)13-22-8-10-23(11-9-22)16-4-6-17(7-5-16)24(25)26/h1-7,12H,8-11,13H2.
What are the key properties of 1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 365.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 2838112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).