(2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride

C11H12Cl2F4N2 — CID 171193868

IUPAC(2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)ccc(C(F)(F)F)c1[C@H]1CNCCN1
InChIInChI=1S/C11H11ClF4N2.ClH/c12-7-2-1-6(11(14,15)16)9(10(7)13)8-5-17-3-4-18-8;/h1-2,8,17-18H,3-5H2;1H/t8-;/m1./s1
InChIKeySZHGTIKQRRBWFX-DDWIOCJRSA-N
MW319.13 g/mol
LogP3.15
Rot. Bonds1

About (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride

(2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride (PubChem CID 171193868) has the molecular formula C11H12Cl2F4N2 and a molecular weight of 319.13 g/mol. Its IUPAC name is (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride
PubChem CID171193868
Molecular FormulaC11H12Cl2F4N2
Molecular Weight319.13 g/mol
Exact Mass318.03
IUPAC Name(2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)ccc(C(F)(F)F)c1[C@H]1CNCCN1
InChIInChI=1S/C11H11ClF4N2.ClH/c12-7-2-1-6(11(14,15)16)9(10(7)13)8-5-17-3-4-18-8;/h1-2,8,17-18H,3-5H2;1H/t8-;/m1./s1
InChIKeySZHGTIKQRRBWFX-DDWIOCJRSA-N
XLogP3.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The IUPAC name of (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride (CID 171193868) is (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride is Cl.Fc1c(Cl)ccc(C(F)(F)F)c1[C@H]1CNCCN1.
What is the InChIKey of (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The InChIKey is SZHGTIKQRRBWFX-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H11ClF4N2.ClH/c12-7-2-1-6(11(14,15)16)9(10(7)13)8-5-17-3-4-18-8;/h1-2,8,17-18H,3-5H2;1H/t8-;/m1./s1.
What are the key properties of (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride?
(2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride has a molecular weight of 319.13 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 171193868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).