1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone

C17H20F3N3O2 — CID 129277207

IUPAC1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc(N=C=O)cc(N2CCN(C(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)12-8-13(21-11-24)10-14(9-12)22-4-6-23(7-5-22)15(25)17(18,19)20/h8-10H,4-7H2,1-3H3
InChIKeyADLCKYBWOYOIDG-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.16
Rot. Bonds2

About 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 129277207) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID129277207
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc(N=C=O)cc(N2CCN(C(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)12-8-13(21-11-24)10-14(9-12)22-4-6-23(7-5-22)15(25)17(18,19)20/h8-10H,4-7H2,1-3H3
InChIKeyADLCKYBWOYOIDG-UHFFFAOYSA-N
XLogP3.16
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone (CID 129277207) is 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1cc(N=C=O)cc(N2CCN(C(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ADLCKYBWOYOIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-16(2,3)12-8-13(21-11-24)10-14(9-12)22-4-6-23(7-5-22)15(25)17(18,19)20/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 355.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-tert-butyl-5-isocyanatophenyl)piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 129277207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).