1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one

C9H13F5N2O — CID 114038035

IUPAC1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESCC1CN(C(=O)C(F)(F)C(F)(F)F)CC(C)N1
InChIInChI=1S/C9H13F5N2O/c1-5-3-16(4-6(2)15-5)7(17)8(10,11)9(12,13)14/h5-6,15H,3-4H2,1-2H3
InChIKeyGHURWSKXCROXPY-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.39
Rot. Bonds1

About 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one

1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 114038035) has the molecular formula C9H13F5N2O and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
PubChem CID114038035
Molecular FormulaC9H13F5N2O
Molecular Weight260.21 g/mol
Exact Mass260.09
IUPAC Name1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESCC1CN(C(=O)C(F)(F)C(F)(F)F)CC(C)N1
InChIInChI=1S/C9H13F5N2O/c1-5-3-16(4-6(2)15-5)7(17)8(10,11)9(12,13)14/h5-6,15H,3-4H2,1-2H3
InChIKeyGHURWSKXCROXPY-UHFFFAOYSA-N
XLogP1.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-Heptafluoro-1-(piperazin-1-yl)butan-1-one
CID 21801001
3,3,3-Trifluoro-1-(piperazin-1-yl)propan-1-one
CID 16777605
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
N,N'-(Propane-1,2-diyl)bis(2,2,3,3,4,4,4-heptafluorobutanamide)
CID 4147050
2,2,3,3,3-Pentafluoro-1-(4-methyl-piperazin-1-yl)-propan-1-one
CID 10105941
1-[(3R)-3-Aminopiperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 102978512
3-Trifluoromethylpiperazin-2-one
CID 82597592
2,2,2-trifluoro-N-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]acetamide
CID 4216151
2,2,2-Trifluoro-1-[3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethanone
CID 22507587
3,3,3-Trifluoro-1-(piperazin-1-yl)propan-1-one hydrochloride
CID 47002426
3,3,3-trifluoro-N-[(3S)-piperidin-3-yl]propanamide hydrochloride
CID 119033621
N-(2,2-difluoroethyl)-2,2,2-trifluoro-N-(piperidin-3-yl)acetamide
CID 137963851

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one (CID 114038035) is 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one is CC1CN(C(=O)C(F)(F)C(F)(F)F)CC(C)N1.
What is the InChIKey of 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The InChIKey is GHURWSKXCROXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5N2O/c1-5-3-16(4-6(2)15-5)7(17)8(10,11)9(12,13)14/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 260.21 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 114038035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).