4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one

C13H17F2N3O — CID 55229272

IUPAC4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H17F2N3O/c1-2-10-13(19)17-5-6-18(10)11-4-3-8(16)7-9(11)12(14)15/h3-4,7,10,12H,2,5-6,16H2,1H3,(H,17,19)
InChIKeyHDRZRAGLJSPNPK-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.92
Rot. Bonds3

About 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one

4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one (PubChem CID 55229272) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one
PubChem CID55229272
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H17F2N3O/c1-2-10-13(19)17-5-6-18(10)11-4-3-8(16)7-9(11)12(14)15/h3-4,7,10,12H,2,5-6,16H2,1H3,(H,17,19)
InChIKeyHDRZRAGLJSPNPK-UHFFFAOYSA-N
XLogP1.92
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one
CID 63735832
4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one
CID 55227245
4-[2-(1-aminoethyl)phenyl]-3-ethylpiperazin-2-one
CID 63601313
4-[2-(1-aminopropyl)phenyl]-3-ethylpiperazin-2-one
CID 112678134
4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one
CID 112647787
2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde
CID 55217306
4-[2-(aminomethyl)-4-methylphenyl]-3-ethylpiperazin-2-one
CID 107926218
4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one
CID 103590402
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385
4-(4-acetyl-2-fluorophenyl)-3-ethylpiperazin-2-one
CID 55216726
4-(6-amino-1,3-benzothiazol-2-yl)-3-ethylpiperazin-2-one
CID 63600268
5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide
CID 79901277

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one (CID 55229272) is 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1c1ccc(N)cc1C(F)F.
What is the InChIKey of 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one?
The InChIKey is HDRZRAGLJSPNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-2-10-13(19)17-5-6-18(10)11-4-3-8(16)7-9(11)12(14)15/h3-4,7,10,12H,2,5-6,16H2,1H3,(H,17,19).
What are the key properties of 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one?
4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one has a molecular weight of 269.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 55229272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).