4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one

C13H17F2N3O — CID 115507159

IUPAC4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(c2cc(F)cc(F)c2N)C(C)(C)C1=O
InChIInChI=1S/C13H17F2N3O/c1-13(2)12(19)17(3)4-5-18(13)10-7-8(14)6-9(15)11(10)16/h6-7H,4-5,16H2,1-3H3
InChIKeyNOOQHNMAQMXCOY-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.60
Rot. Bonds1

About 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one

4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one (PubChem CID 115507159) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one
PubChem CID115507159
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(c2cc(F)cc(F)c2N)C(C)(C)C1=O
InChIInChI=1S/C13H17F2N3O/c1-13(2)12(19)17(3)4-5-18(13)10-7-8(14)6-9(15)11(10)16/h6-7H,4-5,16H2,1-3H3
InChIKeyNOOQHNMAQMXCOY-UHFFFAOYSA-N
XLogP1.60
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one
CID 116736119
4-(2-amino-3,5-difluorophenyl)-1-methylpiperazin-2-one
CID 113325320
2,4-difluoro-6-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline
CID 115507010
3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile
CID 81283478
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,6-difluoroaniline
CID 113325166
2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 107535265
2,4-difluoro-6-piperidin-1-ylaniline
CID 115506411
4-(2-aminopyrimidin-4-yl)-1,3,3-trimethylpiperazin-2-one
CID 80854480
4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one
CID 81152042
4-(4-acetyl-3-aminophenyl)-1,3,3-trimethylpiperazin-2-one
CID 104529030
5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid
CID 107196321
4-[2-amino-6-(ethylamino)pyrimidin-4-yl]-1,3,3-trimethylpiperazin-2-one
CID 80854693

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one (CID 115507159) is 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one is CN1CCN(c2cc(F)cc(F)c2N)C(C)(C)C1=O.
What is the InChIKey of 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one?
The InChIKey is NOOQHNMAQMXCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-13(2)12(19)17(3)4-5-18(13)10-7-8(14)6-9(15)11(10)16/h6-7H,4-5,16H2,1-3H3.
What are the key properties of 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one?
4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one has a molecular weight of 269.30 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 115507159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).