(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one

C12H13F3N2O — CID 125456068

IUPAC(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
SMILESC[C@@H]1CN[C@@H](c2ccccc2C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H13F3N2O/c1-7-6-16-10(11(18)17-7)8-4-2-3-5-9(8)12(13,14)15/h2-5,7,10,16H,6H2,1H3,(H,17,18)/t7-,10+/m1/s1
InChIKeyDXEXLVYEQYRYIU-XCBNKYQSSA-N
MW258.24 g/mol
LogP1.85
Rot. Bonds1

About (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one

(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one (PubChem CID 125456068) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
PubChem CID125456068
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
SMILESC[C@@H]1CN[C@@H](c2ccccc2C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H13F3N2O/c1-7-6-16-10(11(18)17-7)8-4-2-3-5-9(8)12(13,14)15/h2-5,7,10,16H,6H2,1H3,(H,17,18)/t7-,10+/m1/s1
InChIKeyDXEXLVYEQYRYIU-XCBNKYQSSA-N
XLogP1.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 65046310
2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
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(3aS,6aS)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 140698565
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CID 75982795
(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one
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2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyrimidine
CID 103281673
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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one?
The IUPAC name of (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one (CID 125456068) is (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one.
What is the SMILES notation for (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one?
The canonical SMILES for (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one is C[C@@H]1CN[C@@H](c2ccccc2C(F)(F)F)C(=O)N1.
What is the InChIKey of (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one?
The InChIKey is DXEXLVYEQYRYIU-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-7-6-16-10(11(18)17-7)8-4-2-3-5-9(8)12(13,14)15/h2-5,7,10,16H,6H2,1H3,(H,17,18)/t7-,10+/m1/s1.
What are the key properties of (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one?
(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one has a molecular weight of 258.24 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one is sourced from PubChem (CID 125456068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).