1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine

C22H26FN3 — CID 164836471

IUPAC1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine
SMILES[C-]#[N+]c1ccc(N2CCN(Cc3ccc(CC(C)C)cc3)CC2)c(F)c1
InChIInChI=1S/C22H26FN3/c1-17(2)14-18-4-6-19(7-5-18)16-25-10-12-26(13-11-25)22-9-8-20(24-3)15-21(22)23/h4-9,15,17H,10-14,16H2,1-2H3
InChIKeyQIBHROAPHZNVGG-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.90
Rot. Bonds5

About 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine

1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine (PubChem CID 164836471) has the molecular formula C22H26FN3 and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine
PubChem CID164836471
Molecular FormulaC22H26FN3
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine
SMILES[C-]#[N+]c1ccc(N2CCN(Cc3ccc(CC(C)C)cc3)CC2)c(F)c1
InChIInChI=1S/C22H26FN3/c1-17(2)14-18-4-6-19(7-5-18)16-25-10-12-26(13-11-25)22-9-8-20(24-3)15-21(22)23/h4-9,15,17H,10-14,16H2,1-2H3
InChIKeyQIBHROAPHZNVGG-UHFFFAOYSA-N
XLogP4.90
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine (CID 164836471) is 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine is [C-]#[N+]c1ccc(N2CCN(Cc3ccc(CC(C)C)cc3)CC2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine?
The InChIKey is QIBHROAPHZNVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3/c1-17(2)14-18-4-6-19(7-5-18)16-25-10-12-26(13-11-25)22-9-8-20(24-3)15-21(22)23/h4-9,15,17H,10-14,16H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine?
1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine has a molecular weight of 351.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine is sourced from PubChem (CID 164836471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).