2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide

C12H13F12N3O — CID 4613660

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide
SMILESCN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C12H13F12N3O/c1-26-2-4-27(5-3-26)25-7(28)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)6(13)14/h6H,2-5H2,1H3,(H,25,28)
InChIKeyNEXDBWWKJVIWRX-UHFFFAOYSA-N
MW443.23 g/mol
LogP2.71
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide (PubChem CID 4613660) has the molecular formula C12H13F12N3O and a molecular weight of 443.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide
PubChem CID4613660
Molecular FormulaC12H13F12N3O
Molecular Weight443.23 g/mol
Exact Mass443.09
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide
SMILESCN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C12H13F12N3O/c1-26-2-4-27(5-3-26)25-7(28)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)6(13)14/h6H,2-5H2,1H3,(H,25,28)
InChIKeyNEXDBWWKJVIWRX-UHFFFAOYSA-N
XLogP2.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide (CID 4613660) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide is CN1CCN(NC(=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-N-(4-methylpiperazin-1-yl)heptanamide?
The InChIKey is NEXDBWWKJVIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F12N3O/c1-26-2-4-27(5-3-26)25-7(28)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)6(13)14/h6H,2-5H2,1H3,(H,25,28).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide has a molecular weight of 443.23 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-N-(4-methylpiperazin-1-yl)heptanamide is sourced from PubChem (CID 4613660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).