1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine

C19H18F3N3O — CID 169355499

IUPAC1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine
SMILESO=C=Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)17-12-16(6-7-18(17)23-14-26)25-10-8-24(9-11-25)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyLJZIXJDXXKLYLH-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.99
Rot. Bonds4

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

1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine (PubChem CID 169355499) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine
PubChem CID169355499
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine
SMILESO=C=Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)17-12-16(6-7-18(17)23-14-26)25-10-8-24(9-11-25)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyLJZIXJDXXKLYLH-UHFFFAOYSA-N
XLogP3.99
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.99
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-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168523823
N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373046
1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine
CID 169355749
4-(4-benzylpiperazin-1-yl)-2-fluorophenol
CID 46737218
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
CID 135127202
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744
1-benzyl-4-(9H-fluoren-2-yl)piperazine
CID 1201700

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine (CID 169355499) is 1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine is O=C=Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is LJZIXJDXXKLYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c20-19(21,22)17-12-16(6-7-18(17)23-14-26)25-10-8-24(9-11-25)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2.
What are the key properties of 1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine?
1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 361.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 169355499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).