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

C14H18F2N2O — CID 166542606

IUPAC(3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one
SMILESCC[C@]1(C(F)F)NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H18F2N2O/c1-2-14(12(15)16)13(19)18(9-8-17-14)10-11-6-4-3-5-7-11/h3-7,12,17H,2,8-10H2,1H3/t14-/m1/s1
InChIKeyYAWKMOWWRGFLMQ-CQSZACIVSA-N
MW268.31 g/mol
LogP2.03
Rot. Bonds4

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

(3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one (PubChem CID 166542606) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one
PubChem CID166542606
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one
SMILESCC[C@]1(C(F)F)NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H18F2N2O/c1-2-14(12(15)16)13(19)18(9-8-17-14)10-11-6-4-3-5-7-11/h3-7,12,17H,2,8-10H2,1H3/t14-/m1/s1
InChIKeyYAWKMOWWRGFLMQ-CQSZACIVSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one?
The IUPAC name of (3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one (CID 166542606) is (3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one is CC[C@]1(C(F)F)NCCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one?
The InChIKey is YAWKMOWWRGFLMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-2-14(12(15)16)13(19)18(9-8-17-14)10-11-6-4-3-5-7-11/h3-7,12,17H,2,8-10H2,1H3/t14-/m1/s1.
What are the key properties of (3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one?
(3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one has a molecular weight of 268.31 g/mol, XLogP of 2.03, 4 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-ethylpiperazin-2-one is sourced from PubChem (CID 166542606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).