(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine

C11H12F4N2 — CID 171193656

IUPAC(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine
SMILESFc1ccc([C@H]2CNCCN2)cc1C(F)(F)F
InChIInChI=1S/C11H12F4N2/c12-9-2-1-7(5-8(9)11(13,14)15)10-6-16-3-4-17-10/h1-2,5,10,16-17H,3-4,6H2/t10-/m1/s1
InChIKeyQOTCJNGXDWAJMZ-SNVBAGLBSA-N
MW248.22 g/mol
LogP2.08
Rot. Bonds1

About (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine

(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine (PubChem CID 171193656) has the molecular formula C11H12F4N2 and a molecular weight of 248.22 g/mol. Its IUPAC name is (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine
PubChem CID171193656
Molecular FormulaC11H12F4N2
Molecular Weight248.22 g/mol
Exact Mass248.09
IUPAC Name(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine
SMILESFc1ccc([C@H]2CNCCN2)cc1C(F)(F)F
InChIInChI=1S/C11H12F4N2/c12-9-2-1-7(5-8(9)11(13,14)15)10-6-16-3-4-17-10/h1-2,5,10,16-17H,3-4,6H2/t10-/m1/s1
InChIKeyQOTCJNGXDWAJMZ-SNVBAGLBSA-N
XLogP2.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine (CID 171193656) is (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine is Fc1ccc([C@H]2CNCCN2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is QOTCJNGXDWAJMZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12F4N2/c12-9-2-1-7(5-8(9)11(13,14)15)10-6-16-3-4-17-10/h1-2,5,10,16-17H,3-4,6H2/t10-/m1/s1.
What are the key properties of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine?
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 248.22 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 171193656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).