3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one

C15H21F2N3O — CID 120504016

IUPAC3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H21F2N3O/c1-10(11(2)18)15(21)20-7-5-19(6-8-20)14-9-12(16)3-4-13(14)17/h3-4,9-11H,5-8,18H2,1-2H3
InChIKeyQSWTUUCGXFTPBU-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.60
Rot. Bonds3

About 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one

3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 120504016) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
PubChem CID120504016
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H21F2N3O/c1-10(11(2)18)15(21)20-7-5-19(6-8-20)14-9-12(16)3-4-13(14)17/h3-4,9-11H,5-8,18H2,1-2H3
InChIKeyQSWTUUCGXFTPBU-UHFFFAOYSA-N
XLogP1.60
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one (CID 120504016) is 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one is CC(N)C(C)C(=O)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is QSWTUUCGXFTPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-10(11(2)18)15(21)20-7-5-19(6-8-20)14-9-12(16)3-4-13(14)17/h3-4,9-11H,5-8,18H2,1-2H3.
What are the key properties of 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one?
3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 297.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 120504016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).