(3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one

C13H16F2N2O — CID 166542989

IUPAC(3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one
SMILESC[C@]1(C(F)F)NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C13H16F2N2O/c1-13(11(14)15)12(18)17(8-7-16-13)9-10-5-3-2-4-6-10/h2-6,11,16H,7-9H2,1H3/t13-/m1/s1
InChIKeyZDZXKPNSEGTYQZ-CYBMUJFWSA-N
MW254.28 g/mol
LogP1.64
Rot. Bonds3

About (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one

(3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one (PubChem CID 166542989) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one
PubChem CID166542989
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one
SMILESC[C@]1(C(F)F)NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C13H16F2N2O/c1-13(11(14)15)12(18)17(8-7-16-13)9-10-5-3-2-4-6-10/h2-6,11,16H,7-9H2,1H3/t13-/m1/s1
InChIKeyZDZXKPNSEGTYQZ-CYBMUJFWSA-N
XLogP1.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one
CID 166542606
3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 63602482
3-benzyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 100947193
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
CID 11971389
2-benzyl-2,7-diazaspiro[3.5]nonan-3-one
CID 10421390
1-[(3,4-difluorophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 82930055
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
(4R,5R)-7-benzyl-4-hydroxy-4-methyl-7-azaspiro[4.5]decan-6-one
CID 102522516
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one (CID 166542989) is (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one is C[C@]1(C(F)F)NCCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one?
The InChIKey is ZDZXKPNSEGTYQZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-13(11(14)15)12(18)17(8-7-16-13)9-10-5-3-2-4-6-10/h2-6,11,16H,7-9H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one?
(3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one has a molecular weight of 254.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 166542989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).