2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one

C12H12F12N2O — CID 3367103

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C12H12F12N2O/c1-25-2-4-26(5-3-25)7(27)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)6(13)14/h6H,2-5H2,1H3
InChIKeyPEWOYEGZHXTGFS-UHFFFAOYSA-N
MW428.22 g/mol
LogP3.20
Rot. Bonds6

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one (PubChem CID 3367103) has the molecular formula C12H12F12N2O and a molecular weight of 428.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
PubChem CID3367103
Molecular FormulaC12H12F12N2O
Molecular Weight428.22 g/mol
Exact Mass428.08
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C12H12F12N2O/c1-25-2-4-26(5-3-25)7(27)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)6(13)14/h6H,2-5H2,1H3
InChIKeyPEWOYEGZHXTGFS-UHFFFAOYSA-N
XLogP3.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one with MolForge

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Related Compounds

2,2,3,3,4,4,4-Heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one
CID 550259
N,N-Diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748487
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-1-piperidin-1-yloctan-1-one
CID 15164363
Heptanamide, N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-
CID 4379511
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
CID 5210023
1-[4-(2,2,2-Trifluoroethyl)-1-piperazinyl]-1-pentanone-hydrogen chloride (1/1)
CID 71782652
N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 14419739
1,1-Dimethyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-trideca-fluoroenanthyl)piperazinium iodide
CID 129761752
1,1-Dimethyl-4-(2,2,3,3,4,4,5,5,5-nonafluoro-valeryl)piperazinium iodide
CID 129761769
N-decanoyl-N'-methyl-piperazine
CID 3416567
N,N-diethyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctanamide
CID 325960
1-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 45505204

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one (CID 3367103) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one is CN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one?
The InChIKey is PEWOYEGZHXTGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F12N2O/c1-25-2-4-26(5-3-25)7(27)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)6(13)14/h6H,2-5H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one has a molecular weight of 428.22 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one is sourced from PubChem (CID 3367103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).