(2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine

C18H21FN2 — CID 169115881

IUPAC(2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](c2ccc(F)cc2)CN1
InChIInChI=1S/C18H21FN2/c1-14-12-21(13-15-5-3-2-4-6-15)18(11-20-14)16-7-9-17(19)10-8-16/h2-10,14,18,20H,11-13H2,1H3/t14-,18-/m1/s1
InChIKeyHDZQKSMVWUMNIT-RDTXWAMCSA-N
MW284.38 g/mol
LogP3.36
Rot. Bonds3

About (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine

(2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine (PubChem CID 169115881) has the molecular formula C18H21FN2 and a molecular weight of 284.38 g/mol. Its IUPAC name is (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine.

Molecular Properties

Compound Name(2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine
PubChem CID169115881
Molecular FormulaC18H21FN2
Molecular Weight284.38 g/mol
Exact Mass284.17
IUPAC Name(2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](c2ccc(F)cc2)CN1
InChIInChI=1S/C18H21FN2/c1-14-12-21(13-15-5-3-2-4-6-15)18(11-20-14)16-7-9-17(19)10-8-16/h2-10,14,18,20H,11-13H2,1H3/t14-,18-/m1/s1
InChIKeyHDZQKSMVWUMNIT-RDTXWAMCSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine?
The IUPAC name of (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine (CID 169115881) is (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine.
What is the SMILES notation for (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine?
The canonical SMILES for (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine is C[C@@H]1CN(Cc2ccccc2)[C@@H](c2ccc(F)cc2)CN1.
What is the InChIKey of (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine?
The InChIKey is HDZQKSMVWUMNIT-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H21FN2/c1-14-12-21(13-15-5-3-2-4-6-15)18(11-20-14)16-7-9-17(19)10-8-16/h2-10,14,18,20H,11-13H2,1H3/t14-,18-/m1/s1.
What are the key properties of (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine?
(2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine has a molecular weight of 284.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-benzyl-2-(4-fluorophenyl)-5-methylpiperazine is sourced from PubChem (CID 169115881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).