1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine

C18H16F3N3O — CID 169354149

IUPAC1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=C=Nc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)14-2-1-3-17(12-14)24-10-8-23(9-11-24)16-6-4-15(5-7-16)22-13-25/h1-7,12H,8-11H2
InChIKeyWMJXLGCCJQRNON-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.00
Rot. Bonds3

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

1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 169354149) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID169354149
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=C=Nc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)14-2-1-3-17(12-14)24-10-8-23(9-11-24)16-6-4-15(5-7-16)22-13-25/h1-7,12H,8-11H2
InChIKeyWMJXLGCCJQRNON-UHFFFAOYSA-N
XLogP4.00
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.00
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide
CID 169367697
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-(3-isocyanatophenyl)-4-methylpiperazine
CID 156634839
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine
CID 169353830
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione
CID 54007801

Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine (CID 169354149) is 1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine is O=C=Nc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is WMJXLGCCJQRNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)14-2-1-3-17(12-14)24-10-8-23(9-11-24)16-6-4-15(5-7-16)22-13-25/h1-7,12H,8-11H2.
What are the key properties of 1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 347.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 169354149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).