1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C10H13F7N2O — CID 3650712

IUPAC1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H13F7N2O/c1-2-18-3-5-19(6-4-18)7(20)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3
InChIKeyWVBNGTBRNIVCNK-UHFFFAOYSA-N
MW310.21 g/mol
LogP1.98
Rot. Bonds3

About 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 3650712) has the molecular formula C10H13F7N2O and a molecular weight of 310.21 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID3650712
Molecular FormulaC10H13F7N2O
Molecular Weight310.21 g/mol
Exact Mass310.09
IUPAC Name1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H13F7N2O/c1-2-18-3-5-19(6-4-18)7(20)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3
InChIKeyWVBNGTBRNIVCNK-UHFFFAOYSA-N
XLogP1.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 3650712) is 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is CCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is WVBNGTBRNIVCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7N2O/c1-2-18-3-5-19(6-4-18)7(20)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 310.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 3650712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).