4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one

C15H21F2N3O — CID 64695946

IUPAC4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
SMILESCC(C)NCc1cc(F)c(N2CCN(C)C(=O)C2)c(F)c1
InChIInChI=1S/C15H21F2N3O/c1-10(2)18-8-11-6-12(16)15(13(17)7-11)20-5-4-19(3)14(21)9-20/h6-7,10,18H,4-5,8-9H2,1-3H3
InChIKeyKFMNCGJTZOLHDM-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.74
Rot. Bonds4

About 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one

4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one (PubChem CID 64695946) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
PubChem CID64695946
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
SMILESCC(C)NCc1cc(F)c(N2CCN(C)C(=O)C2)c(F)c1
InChIInChI=1S/C15H21F2N3O/c1-10(2)18-8-11-6-12(16)15(13(17)7-11)20-5-4-19(3)14(21)9-20/h6-7,10,18H,4-5,8-9H2,1-3H3
InChIKeyKFMNCGJTZOLHDM-UHFFFAOYSA-N
XLogP1.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one (CID 64695946) is 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one is CC(C)NCc1cc(F)c(N2CCN(C)C(=O)C2)c(F)c1.
What is the InChIKey of 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one?
The InChIKey is KFMNCGJTZOLHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-10(2)18-8-11-6-12(16)15(13(17)7-11)20-5-4-19(3)14(21)9-20/h6-7,10,18H,4-5,8-9H2,1-3H3.
What are the key properties of 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one?
4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one has a molecular weight of 297.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64695946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).