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

C12H15F2N3O — CID 63735832

IUPAC4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc(N)cc1C(F)F
InChIInChI=1S/C12H15F2N3O/c1-7-12(18)16-4-5-17(7)10-3-2-8(15)6-9(10)11(13)14/h2-3,6-7,11H,4-5,15H2,1H3,(H,16,18)
InChIKeyPTMJOSAMMSLJSE-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.53
Rot. Bonds2

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

4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one (PubChem CID 63735832) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one
PubChem CID63735832
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc(N)cc1C(F)F
InChIInChI=1S/C12H15F2N3O/c1-7-12(18)16-4-5-17(7)10-3-2-8(15)6-9(10)11(13)14/h2-3,6-7,11H,4-5,15H2,1H3,(H,16,18)
InChIKeyPTMJOSAMMSLJSE-UHFFFAOYSA-N
XLogP1.53
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one (CID 63735832) is 4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1ccc(N)cc1C(F)F.
What is the InChIKey of 4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one?
The InChIKey is PTMJOSAMMSLJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O/c1-7-12(18)16-4-5-17(7)10-3-2-8(15)6-9(10)11(13)14/h2-3,6-7,11H,4-5,15H2,1H3,(H,16,18).
What are the key properties of 4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one?
4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one has a molecular weight of 255.27 g/mol, XLogP of 1.53, 2 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-methylpiperazin-2-one is sourced from PubChem (CID 63735832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).