1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine

C15H20FN3 — CID 164836679

IUPAC1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine
SMILES[C-]#[N+]c1ccc(N2CCN(CC(C)C)CC2)c(F)c1
InChIInChI=1S/C15H20FN3/c1-12(2)11-18-6-8-19(9-7-18)15-5-4-13(17-3)10-14(15)16/h4-5,10,12H,6-9,11H2,1-2H3
InChIKeyRTFUIDVRPGJGNK-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.15
Rot. Bonds3

About 1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine

1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine (PubChem CID 164836679) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine
PubChem CID164836679
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine
SMILES[C-]#[N+]c1ccc(N2CCN(CC(C)C)CC2)c(F)c1
InChIInChI=1S/C15H20FN3/c1-12(2)11-18-6-8-19(9-7-18)15-5-4-13(17-3)10-14(15)16/h4-5,10,12H,6-9,11H2,1-2H3
InChIKeyRTFUIDVRPGJGNK-UHFFFAOYSA-N
XLogP3.15
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.15
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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Related Compounds

1-(2-fluoro-4-isocyanophenyl)-4-[[4-(2-methylpropyl)phenyl]methyl]piperazine
CID 164836471
5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 62776916
N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine
CID 62775695
[6-[[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]methyl]-3-pyridinyl]methanol
CID 164836562
3-fluoro-N'-hydroxy-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 76948985
(1R)-1-[5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 63368809
5-fluoro-N'-hydroxy-2-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 77004304
[2,3-difluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methanamine
CID 107932907
1-(2-methyl-5-propan-2-ylphenyl)-4-(2-methylpropyl)piperazine
CID 176933716
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine
CID 81151197
3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline
CID 66095825

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine (CID 164836679) is 1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine is [C-]#[N+]c1ccc(N2CCN(CC(C)C)CC2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine?
The InChIKey is RTFUIDVRPGJGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-12(2)11-18-6-8-19(9-7-18)15-5-4-13(17-3)10-14(15)16/h4-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine?
1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine has a molecular weight of 261.34 g/mol, XLogP of 3.15, 3 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-(2-methylpropyl)piperazine is sourced from PubChem (CID 164836679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).