(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine

C14H16F6N2 — CID 58938270

IUPAC(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine
SMILESC[C@H]1CN(C)CCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F6N2/c1-9-8-21(2)3-4-22(9)12-6-10(13(15,16)17)5-11(7-12)14(18,19)20/h5-7,9H,3-4,8H2,1-2H3/t9-/m0/s1
InChIKeyWHTSMYGJJMMKBA-VIFPVBQESA-N
MW326.28 g/mol
LogP3.86
Rot. Bonds1

About (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine

(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine (PubChem CID 58938270) has the molecular formula C14H16F6N2 and a molecular weight of 326.28 g/mol. Its IUPAC name is (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine.

Molecular Properties

Compound Name(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine
PubChem CID58938270
Molecular FormulaC14H16F6N2
Molecular Weight326.28 g/mol
Exact Mass326.12
IUPAC Name(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine
SMILESC[C@H]1CN(C)CCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F6N2/c1-9-8-21(2)3-4-22(9)12-6-10(13(15,16)17)5-11(7-12)14(18,19)20/h5-7,9H,3-4,8H2,1-2H3/t9-/m0/s1
InChIKeyWHTSMYGJJMMKBA-VIFPVBQESA-N
XLogP3.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine?
The IUPAC name of (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine (CID 58938270) is (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine.
What is the SMILES notation for (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine?
The canonical SMILES for (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine is C[C@H]1CN(C)CCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine?
The InChIKey is WHTSMYGJJMMKBA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F6N2/c1-9-8-21(2)3-4-22(9)12-6-10(13(15,16)17)5-11(7-12)14(18,19)20/h5-7,9H,3-4,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine?
(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine has a molecular weight of 326.28 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine is sourced from PubChem (CID 58938270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).